cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/mnlkufjmyppinq-uhfffaoysa-n.1
title: 1-(tert-butyldimethylsilyl)-1H-indole-4-carbonitrile
title: InChI=1S/C15H20N2Si/c1-15(2,3)18(4,5)17-10-9-13-12(11-16)7-6-8-14(13)17/h6-10H,1-5H3

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/C15H20N2Si/c1-15(2,3)18(4,5)17-10-9-13-12(11-16)7-6-8-14(13)17/h6-10H,1-5H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cccc2c1ccn2[Si](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-48988

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 66.3 (°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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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/mnlkufjmyppinq-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C15H20N2Si/c1-15(2,3)18(4,5)17-10-9-13-12(11-16)7-6-8-14(13)17/h6-10H,1-5H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.48612/msupe/236g-ggkf-289z
title: Данные к статье «Психометрическая оценка интеллекта и его детерминант в период взрослости (на примере белорусской популяции)»
title: База данных диагностики интеллекта и его социально-демографических детерминант с помощью теста Векслера (взрослый вариант)

description: Представлены результаты диагностики интеллекта 663 респондентов, представителей белорусской популяции, в возрасте от 16 до 84 лет (средний возраст =30,9 ± 14,89). Из них 360 женщин (54,3%) и 303 мужчины (45,7%). Диагностика интеллектуального развития осуществлялась с помощью теста Векслера (взрослый вариант).
DOI: 10.5517/ccdc.csd.cc2kl65k
title: CCDC 2370978: Experimental Crystal Structure Determination

description: Related Article: Martina Piškor, Ivan Ćorić, Berislav Perić, Katarina Mišković Špoljarić, Srećko I. Kirin, Ljubica Glavaš-Obrovac, Silvana Raić-Malić|2024|J.Inorg.Biochem.|262|112770|doi:10.1016/j.jinorgbio.2024.112770
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.cc2kl66l
title: CCDC 2370979: Experimental Crystal Structure Determination

description: Related Article: Martina Piškor, Ivan Ćorić, Berislav Perić, Katarina Mišković Špoljarić, Srećko I. Kirin, Ljubica Glavaš-Obrovac, Silvana Raić-Malić|2024|J.Inorg.Biochem.|262|112770|doi:10.1016/j.jinorgbio.2024.112770
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/zpjbgliqmkjqao-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/zpjbgliqmkjqao-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zpjbgliqmkjqao-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zpjbgliqmkjqao-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/zpjbgliqmkjqao-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/zpjbgliqmkjqao-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/zpjbgliqmkjqao-uhfffaoysa-n.1
title: 1-(tert-butyldimethylsilyl)-6-chloro-1H-indole
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

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/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc2c(c1)n(cc2)[Si](C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: tert-butyl-(6-chloroindol-1-yl)-dimethylsilane.
 
 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-48998

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 74.1 (°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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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/zpjbgliqmkjqao-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zpjbgliqmkjqao-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (tert-butyl-(6-chloroindol-1-yl)-dimethylsilane)
title: InChI=1S/C14H20ClNSi/c1-14(2,3)17(4,5)16-9-8-11-6-7-12(15)10-13(11)16/h6-10H,1-5H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.5517/ccdc.csd.cc2kl64j
title: CCDC 2370977: Experimental Crystal Structure Determination

description: Related Article: Martina Piškor, Ivan Ćorić, Berislav Perić, Katarina Mišković Špoljarić, Srećko I. Kirin, Ljubica Glavaš-Obrovac, Silvana Raić-Malić|2024|J.Inorg.Biochem.|262|112770|doi:10.1016/j.jinorgbio.2024.112770
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: 10.25505/fiz.icsd.cc2g2bzw
title: CSD 2266378: Experimental Crystal Structure Determination

description: Related Article: M.Schwarz, V. Daiber, C.Röhr|2025|ICSD Communication|||
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2g2c0y
title: CSD 2266379: Experimental Crystal Structure Determination

description: Related Article: M.Schwarz, V. Daiber, C.Röhr|2025|ICSD Communication|||
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2g2c1z
title: CSD 2266380: Experimental Crystal Structure Determination

description: Related Article: M.Schwarz, V. Daiber, C.Röhr|2025|ICSD Communication|||
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2g2c20
title: CSD 2266381: Experimental Crystal Structure Determination

description: Related Article: M.Schwarz, V. Daiber, C.Röhr|2025|ICSD Communication|||
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2g2c31
title: CSD 2266382: Experimental Crystal Structure Determination

description: Related Article: M.Schwarz, V. Daiber, C.Röhr|2025|ICSD Communication|||
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2g2c42
title: CSD 2266383: Experimental Crystal Structure Determination

description: Related Article: M.Schwarz, V. Daiber, C.Röhr|2025|ICSD Communication|||
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2g2c53
title: CSD 2266384: Experimental Crystal Structure Determination

description: Related Article: M.Schwarz, V. Daiber, C.Röhr|2025|ICSD Communication|||
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wbowsdfsonznee-uhfffaoysa-n.1
title: 5-bromo-1-(tert-butyldimethylsilyl)-1H-indole
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

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/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc2c(c1)ccn2[Si](C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: (5-bromoindol-1-yl)-tert-butyl-dimethylsilane.
 
 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-49008

 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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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)
 
 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/wbowsdfsonznee-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((5-bromoindol-1-yl)-tert-butyl-dimethylsilane)
title: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/baibhohksyvvcm-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde)
title: InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/baibhohksyvvcm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde)
title: InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/baibhohksyvvcm-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde)
title: InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/baibhohksyvvcm-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde)
title: InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/baibhohksyvvcm-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde)
title: InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/baibhohksyvvcm-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde)
title: InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/baibhohksyvvcm-uhfffaoysa-n.7
title: (rac)-4-formyl[2.2]paracyclophane
title: InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2

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/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: O=Cc1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: tricyclo[8.2.2.2^{4,7}]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbaldehyde.
 
 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-48929

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 155.3 - 157.0 (°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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 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)
 
 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