cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 80 °C), m/z (%): 306 (35) [M]+, 206 (100), 199 (24), 169 (10), 155 (39), 131 (14), 100 (41), 91 (41), 69 (52), 59 (23).HRMS–EI (C14H22O2N6) (m/z): [M]+ Calcd 306.1799; Found 306.1798.
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.7 (Cq), 162.8 (Cq), 137.3 (CH), 114.8 (Cq), 82.4 (Cq), 62.3 (CH2), 53.5 (CH2), 49.9 (CH), 46.6 (CH), 23.2 (CH3, 2C), 19.1 (CH3, 2C), 14.1 (CH3).
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3131 (vw), 3063 (vw), 2976 (w), 2936 (w), 2227 (m), 1748 (vs), 1544 (s), 1465 (m), 1409 (vs), 1370 (vs), 1356 (vs), 1299 (w), 1261 (vs), 1210 (vs), 1157 (vs), 1130 (s), 1099 (s), 1031 (vs), 1006 (s), 970 (w), 909 (m), 874 (m), 843 (m), 806 (m), 720 (s), 697 (m), 639 (m), 620 (w), 577 (w), 561 (m), 531 (m), 384 (w) cm–1.
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2982 (w), 2939 (w), 2876 (w), 2220 (m), 1735 (vs), 1538 (m), 1502 (w), 1465 (w), 1417 (vs), 1391 (vs), 1375 (vs), 1361 (vs), 1341 (s), 1313 (w), 1293 (m), 1278 (vs), 1255 (vs), 1241 (vs), 1211 (vs), 1191 (s), 1179 (s), 1162 (vs), 1143 (s), 1135 (s), 1102 (vs), 1051 (s), 1028 (vs), 1020 (vs), 945 (m), 911 (m), 882 (w), 857 (s), 850 (m), 805 (w), 779 (m), 730 (w), 711 (s), 646 (m), 628 (w), 575 (m), 564 (m), 543 (m), 528 (m), 514 (w), 432 (w), 422 (w) cm–1.
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 167.3 (Cq), 155.2 (Cq), 142.4 (CH), 115.4 (Cq), 77.9 (Cq), 61.8 (CH2), 51.5 (CH), 49.8 (CH2), 48.1 (CH), 23.0 (CH3, 2C), 18.7 (CH3, 2C), 14.1 (CH3).
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.7577444
title: Electrochromic Semiconductors as Colorimetric SERS Substrates with High Reproducibility and Renewability

description: Electrochromic technology
has been actively researched for displays, adjustable mirrors, smart windows,
and other cutting-edge applications. However, it has never been proposed to
overcome the critical problems in the field of surface-enhanced Raman scattering
(SERS). Herein, we demonstrate a generic electrochromic strategy for ensuring
the reproducibility and renewability of SERS substrates, which are both
scientifically and technically important due to the great need for quantitative
analysis, standardized production and low cost in SERS. This color-changing
strategy is based on a unique quantitative relationship between the SERS signal
amplification and the coloration degree within a certain range, in which the
SERS activity of the substrate can be effectively inferred by judging the
degree of color change. Our results may
provide a first step toward the rational
design of electrochromic SERS substrates with a high
sensitivity, reproducibility, and renewability.
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.81 (s, 1H), 5.38 (sept, J = 6.8 Hz, 1H), 4.84 (s, 2H), 4.26 (q, J = 7.2 Hz, 2H), 4.04 (sept, J = 6.7 Hz, 1H), 1.45 (d, J = 6.6 Hz, 6H), 1.30 (t, J = 7.2 Hz, 3H), 1.25 (d, J = 6.7 Hz, 6H).Impurities: dichloromethane at 5.30 ppm
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n.2
title: ethyl (E)-2-(4-cyano-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)acetate
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)Cn1nc(c(c1)C#N)/N=N/N(C(C)C)C(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19390

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.67 (s, 1H), 5.11 (sept, J = 6.8 Hz, 1H), 4.95 (s, 2H), 4.22 (q, J = 7.2 Hz, 2H), 4.10 (sept, J = 6.6 Hz, 1H), 1.45 (d, J = 6.6 Hz, 6H), 1.28–1.24 (m, 9H).
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000470
title: mass spectrometry (MS) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 70 °C), m/z (%): 306 (96) [M]+, 233 (15), 206 (78), 161 (12), 150 (15), 122 (48), 106 (10), 100 (100), 94 (13), 84 (21), 78 (16), 70 (10), 58 (27).HRMS–EI (C14H22O2N6) (m/z): [M]+ Calcd 306.1799; Found 306.1800.
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n.2
title: ethyl (E)-2-(4-cyano-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)acetate
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)Cn1ncc(c1/N=N/N(C(C)C)C(C)C)C#N, and by the IUPAC name[cheminf_000107]: ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19380

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 79.5 - 84.5 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000599
title: correlation spectroscopy (COSY) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for correlation spectroscopy (COSY)
DOI: 10.5517/ccdc.csd.cc29wfg3
title: CCDC 2141525: Experimental Crystal Structure Determination

description: Related Article: Zhan Zilong|2022|CSD Communication|||
description: Related Article: Zilong Zhan, Xin Liu, Zhihong Cheng|2024|Fitoterapia|174|105854|doi:10.1016/j.fitote.2024.105854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29wfh4
title: CCDC 2141526: Experimental Crystal Structure Determination

description: Related Article: Zhan Zilong|2022|CSD Communication|||
description: Related Article: Zilong Zhan, Xin Liu, Zhihong Cheng|2024|Fitoterapia|174|105854|doi:10.1016/j.fitote.2024.105854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29wfj5
title: CCDC 2141527: Experimental Crystal Structure Determination

description: Related Article: Zhan Zilong|2022|CSD Communication|||
description: Related Article: Zilong Zhan, Xin Liu, Zhihong Cheng|2024|Fitoterapia|174|105854|doi:10.1016/j.fitote.2024.105854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29wfk6
title: CCDC 2141528: Experimental Crystal Structure Determination

description: Related Article: Zhan Zilong|2022|CSD Communication|||
description: Related Article: Zilong Zhan, Xin Liu, Zhihong Cheng|2024|Fitoterapia|174|105854|doi:10.1016/j.fitote.2024.105854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29wfl7
title: CCDC 2141529: Experimental Crystal Structure Determination

description: Related Article: Zhan Zilong|2022|CSD Communication|||
description: Related Article: Zilong Zhan, Xin Liu, Zhihong Cheng|2024|Fitoterapia|174|105854|doi:10.1016/j.fitote.2024.105854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29wfm8
title: CCDC 2141530: Experimental Crystal Structure Determination

description: Related Article: Zhan Zilong|2022|CSD Communication|||
description: Related Article: Zilong Zhan, Xin Liu, Zhihong Cheng|2024|Fitoterapia|174|105854|doi:10.1016/j.fitote.2024.105854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bz3yd
title: CCDC 2173904: Experimental Crystal Structure Determination

description: Related Article: Giyjaz E. Bekmukhamedov, Aleksandr V. Sukhov, Aidar M. Kuchkaev, Airat M. Kuchkaev, Khasan R. Khayarov, Alexey B. Dobrynin, Vasily M. Babaev, Dmitry G. Yakhvarov|2022|Polyhedron|223|115978|doi:10.1016/j.poly.2022.115978
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dxxs1
title: CCDC 2232334: Experimental Crystal Structure Determination

description: Related Article: Li Sun, Nour El Islam Belmouri, Mamadou Ndiaye, Koen Robeyns, Aurelian Rotaru, Kamel Boukheddaden, Yann Garcia|2023|Cryst.Growth Des.|23|3402|doi:10.1021/acs.cgd.2c01538
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dxxv3
title: CCDC 2232336: Experimental Crystal Structure Determination

description: Related Article: Li Sun, Nour El Islam Belmouri, Mamadou Ndiaye, Koen Robeyns, Aurelian Rotaru, Kamel Boukheddaden, Yann Garcia|2023|Cryst.Growth Des.|23|3402|doi:10.1021/acs.cgd.2c01538
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fddgq
title: CCDC 2246243: Experimental Crystal Structure Determination

description: Related Article: Xinyi Wen, Yixin Shao, Ye-Tao Chen, Jiaxing He, Shun-Li Chen, Li Dang, Ming-De Li|2024|RSC Advances|14|4503|doi:10.1039/D4RA00002A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fddhr
title: CCDC 2246244: Experimental Crystal Structure Determination

description: Related Article: Xinyi Wen, Yixin Shao, Ye-Tao Chen, Jiaxing He, Shun-Li Chen, Li Dang, Ming-De Li|2024|RSC Advances|14|4503|doi:10.1039/D4RA00002A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fddjs
title: CCDC 2246245: Experimental Crystal Structure Determination

description: Related Article: Xinyi Wen, Yixin Shao, Ye-Tao Chen, Jiaxing He, Shun-Li Chen, Li Dang, Ming-De Li|2024|RSC Advances|14|4503|doi:10.1039/D4RA00002A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/ojekmynegynupp-czizestlsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 364/366 (100/93) [M+1]+, 263/265 (14/13), 169/171 (14/14), 154 (13), 136 (11), 100 (19), 95 (11), 91 (10).HRMS–FAB (C16H23N5Br) (m/z): [M + H]+ Calcd 364.1131; Found 364.1129.The higher masses are impurities from the device.
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3112 (vw), 2972 (m), 2946 (w), 2931 (w), 2861 (w), 2800 (vw), 1713 (vw), 1591 (vw), 1519 (w), 1487 (m), 1472 (m), 1431 (m), 1407 (vs), 1375 (s), 1361 (vs), 1322 (m), 1295 (w), 1261 (vs), 1222 (vs), 1210 (m), 1167 (m), 1152 (s), 1128 (m), 1109 (s), 1095 (s), 1082 (m), 1067 (s), 1045 (s), 1024 (s), 1013 (vs), 952 (w), 929 (s), 905 (m), 880 (w), 858 (w), 839 (s), 799 (s), 764 (vs), 747 (vs), 715 (w), 693 (w), 686 (w), 649 (m), 622 (m), 584 (m), 555 (vs), 531 (s), 506 (m), 482 (s), 422 (w), 402 (w), 395 (w), 381 (w) cm–1.