cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ppvxnrmivxwqkp-uhfffaoysa-n.2
title: ethyl 3-amino-4-bromo-benzoate
title: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3

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/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1ccc(c(c1)N)Br, and by the IUPAC name[cheminf_000107]: ethyl 3-amino-4-bromobenzoate.
 
 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-52303

 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:0000630 | infrared absorption spectroscopy (IR)
 
 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/ppvxnrmivxwqkp-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (ethyl 3-amino-4-bromobenzoate)
title: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ppvxnrmivxwqkp-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) (ethyl 3-amino-4-bromobenzoate)
title: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ppvxnrmivxwqkp-uhfffaoysa-n/chmo0000601.1
title: heteronuclear multiple bond coherence (HMBC) (ethyl 3-amino-4-bromobenzoate)
title: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/ppvxnrmivxwqkp-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (ethyl 3-amino-4-bromobenzoate)
title: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ppvxnrmivxwqkp-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (ethyl 3-amino-4-bromobenzoate)
title: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.15468/dl.pdr8kg
title: Occurrence Download

description: A dataset containing 17 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Tribulus terrestris",
 "Country is Chile",
 "HasCoordinate is true"
 ]
}

 The dataset includes 17 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001960-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fzcq6d
title: Occurrence Download

description: A dataset containing 158603 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Ailanthus altissima, Ailanthus sinensis, Ailanthus erythrocarpa, Ailanthus glandulosa spinosa, Toxicodendron altissimum, Ailanthus procera, Choerospondias auriculata, Ailanthus vilmoriniana henanensis, Ailanthus guangxiensis, Ailanthus giraldii duclouxii, Ailanthus japonica, Ailanthus japonica, Ailanthus rhodoptera, Ailanthus altissima leucoxyla, Ailanthus glandulosa, Rhus peregrina, Ailanthus glandulosa pendulifolia, Ailanthus altissima microphylla, Ailanthus giraldii, Ailanthus esquirolii, Ailanthus pongelion, Ailanthus vilmoriniana, Ailanthus altissima ramosissima, Ailanthus glandulosa pendulifolia, Ailanthus altissima myriocephala, Ailanthus rubra, Ailanthus glandulosa pendula, Ailantus rhodoptera, Albonia peregrina, Rhus cacodendron, Ailanthus altissima erythrocarpa, Ailanthus glandulosa erythocarpa, Ailanthus altissima erythrocarpa, Ailanthus glandulosa erythocarpa, Pongelion glandulosum, Pongelion vilmorinianum, Ailanthus altissima pendulifolia, Ailanthus glandulosa pendulifolia, Ailanthus altissima pendulifolia, Ailanthus glandulosa rubra, Ailanthus altissima rubra, Ailanthus peregrina, Rhus peregrina, Ailanthus cacodendron, Pongelion cacodendron, Pongelion cacodendron)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000"
 ]
}

 The dataset includes 158603 records from 1069 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001936-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/cc5zwll
title: CCDC 178640: Experimental Crystal Structure Determination

description: Related Article: S.M.Allin, D.G.Vaidya, S.L.James, J.E.Allard, T.A.D.Smith, V.McKee, W.P.Martin|2002|Tetrahedron Lett.|43|3661|doi:10.1016/S0040-4039(02)00628-7
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/cc60h2r
title: CCDC 179213: Experimental Crystal Structure Determination

description: Related Article: J.Verner, J.Taraba, M.Potacek|2002|Tetrahedron Lett.|43|4833|doi:10.1016/S0040-4039(02)00893-6
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: 10.17632/md5gwhj5g3
title: Proximate Analysis and Ecological Niche Modeling of Macrofungi in Ecologically Significant North-East India

description: Background and Objective: Macrofungi are diverse in their occurrence and topography. They play an inevitable role in agriculture,
 forestry, pharmacology and other industries. Studies on the diversity, occurrence, frequency distribution and nutritive values of the
 putative macrofungal genetic resources in the pristine locations of N.E. India holds the potential to attract the global economy and human
 welfare. The present survey was carried out to explore the less-explored macrofungal species diversity in nine undisturbed reserved forests
 of Dhemaji district, Assam. Materials and Methods: Mushroom identification was made using the standard taxonomy of fungi
 identification. Macrofungal proximate analysis for diverse categories was made using standard protocols. Ecological niche modelling of
 Hygrocybe splendidissima, macrofungi, enlisted in the IUCN red list of threatened species is made to identify the unexplored topography
 of the species and equally to report their utility in future conservation. Results: A total of 40 macrofungal species, belongs to 32 genera
 and 24 families were identified. Proximate nutritive values showed differences in the various edible mushrooms studied. The results of
 the analysis showed protein content, ranging from 10.65±0.03-42.76±0.021 g/100 g and carbohydrate content ranged from 27.67±0.03
70.09±0.028 g/100 g. Further ecological niche modelling of H. splendidissima, identified various forest areas in Northeast India that have
 suitable climatic conditions for reinforcement and in-situ conservation of the fungus. Conclusion: The present approach holds promises
 in exploiting the less explored and putative mushroom species of ecologically biodiverse regions like Northeast India.
DOI: 10.5517/cc5x7pz
title: CCDC 176101: Experimental Crystal Structure Determination

description: Related Article: Ning Shan, A.D.Bond, W.Jones|2002|Tetrahedron Lett.|43|3101|doi:10.1016/S0040-4039(02)00511-7
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: 10.17632/md5gwhj5g3.1
title: Proximate Analysis and Ecological Niche Modeling of Macrofungi in Ecologically Significant North-East India

description: Background and Objective: Macrofungi are diverse in their occurrence and topography. They play an inevitable role in agriculture,
 forestry, pharmacology and other industries. Studies on the diversity, occurrence, frequency distribution and nutritive values of the
 putative macrofungal genetic resources in the pristine locations of N.E. India holds the potential to attract the global economy and human
 welfare. The present survey was carried out to explore the less-explored macrofungal species diversity in nine undisturbed reserved forests
 of Dhemaji district, Assam. Materials and Methods: Mushroom identification was made using the standard taxonomy of fungi
 identification. Macrofungal proximate analysis for diverse categories was made using standard protocols. Ecological niche modelling of
 Hygrocybe splendidissima, macrofungi, enlisted in the IUCN red list of threatened species is made to identify the unexplored topography
 of the species and equally to report their utility in future conservation. Results: A total of 40 macrofungal species, belongs to 32 genera
 and 24 families were identified. Proximate nutritive values showed differences in the various edible mushrooms studied. The results of
 the analysis showed protein content, ranging from 10.65±0.03-42.76±0.021 g/100 g and carbohydrate content ranged from 27.67±0.03
70.09±0.028 g/100 g. Further ecological niche modelling of H. splendidissima, identified various forest areas in Northeast India that have
 suitable climatic conditions for reinforcement and in-situ conservation of the fungus. Conclusion: The present approach holds promises
 in exploiting the less explored and putative mushroom species of ecologically biodiverse regions like Northeast India.
DOI: 10.5517/cc5x7q0
title: CCDC 176102: Experimental Crystal Structure Determination

description: Related Article: Ning Shan, A.D.Bond, W.Jones|2002|Tetrahedron Lett.|43|3101|doi:10.1016/S0040-4039(02)00511-7
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/cc5x7r1
title: CCDC 176103: Experimental Crystal Structure Determination

description: Related Article: Ning Shan, A.D.Bond, W.Jones|2002|Tetrahedron Lett.|43|3101|doi:10.1016/S0040-4039(02)00511-7
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/cc5xxfd
title: CCDC 176744: Experimental Crystal Structure Determination

description: Related Article: Zhihua Ma, Yonghua Zhao, Nan Jiang, Xianglin Jin, Jianbo Wang|2002|Tetrahedron Lett.|43|3209|doi:10.1016/S0040-4039(02)00498-7
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/cc5wtg9
title: CCDC 175691: Experimental Crystal Structure Determination

description: Related Article: Zhihua Ma, Yonghua Zhao, Nan Jiang, Xianglin Jin, Jianbo Wang|2002|Tetrahedron Lett.|43|3209|doi:10.1016/S0040-4039(02)00498-7
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/cc5xf7q
title: CCDC 176273: Experimental Crystal Structure Determination

description: Related Article: E.Shokova, V.Tafeenko, V.Kovalev|2002|Tetrahedron Lett.|43|5153|doi:10.1016/S0040-4039(02)00977-2
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/cc5dyvb
title: CCDC 161412: Experimental Crystal Structure Determination

description: Related Article: W.Plass, A.Pohlmann, P.S.Subramanian, D.Srinivas|2002|Z.Anorg.Allg.Chem.|628|1377|doi:10.1002/1521-3749(200206)628:6<1377::AID-ZAAC1377>3.0.CO;2-S
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/cc5dywc
title: CCDC 161413: Experimental Crystal Structure Determination

description: Related Article: W.Plass, A.Pohlmann, P.S.Subramanian, D.Srinivas|2002|Z.Anorg.Allg.Chem.|628|1377|doi:10.1002/1521-3749(200206)628:6<1377::AID-ZAAC1377>3.0.CO;2-S
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/cc5dyxd
title: CCDC 161414: Experimental Crystal Structure Determination

description: Related Article: W.Plass, A.Pohlmann, P.S.Subramanian, D.Srinivas|2002|Z.Anorg.Allg.Chem.|628|1377|doi:10.1002/1521-3749(200206)628:6<1377::AID-ZAAC1377>3.0.CO;2-S
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/cc5jlx5
title: CCDC 164917: Experimental Crystal Structure Determination

description: Related Article: P.P.Phadnis, V.K.Jain, A.Knodler, W.Kaim|2002|Z.Anorg.Allg.Chem.|628|1332|doi:10.1002/1521-3749(200206)628:6<1332::AID-ZAAC1332>3.0.CO;2-T
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/cc5jly6
title: CCDC 164918: Experimental Crystal Structure Determination

description: Related Article: P.P.Phadnis, V.K.Jain, A.Knodler, W.Kaim|2002|Z.Anorg.Allg.Chem.|628|1332|doi:10.1002/1521-3749(200206)628:6<1332::AID-ZAAC1332>3.0.CO;2-T
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/cc5v0qq
title: CCDC 173963: Experimental Crystal Structure Determination

description: Related Article: Jin-Shan Li, B.Neumuller, K.Dehnicke|2002|Z.Anorg.Allg.Chem.|628|933|doi:10.1002/1521-3749(200206)628:5<933::AID-ZAAC933>3.0.CO;2-O
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/cc5wk6s
title: CCDC 175435: Experimental Crystal Structure Determination

description: Related Article: R.Hauser, K.Merzweiler|2002|Z.Anorg.Allg.Chem.|628|905|doi:10.1002/1521-3749(200206)628:5<905::AID-ZAAC905>3.0.CO;2-S
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/cc5nnfw
title: CCDC 168808: Experimental Crystal Structure Determination

description: Related Article: Byoung-Jae Bae, J.T.Park, Il-Hwan Suh|2002|J.Organomet.Chem.|648|214|doi:10.1016/S0022-328X(01)01412-7
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/cc5v0rr
title: CCDC 173964: Experimental Crystal Structure Determination

description: Related Article: Jin-Shan Li, B.Neumuller, K.Dehnicke|2002|Z.Anorg.Allg.Chem.|628|933|doi:10.1002/1521-3749(200206)628:5<933::AID-ZAAC933>3.0.CO;2-O
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/cc5nngx
title: CCDC 168809: Experimental Crystal Structure Determination

description: Related Article: Byoung-Jae Bae, J.T.Park, Il-Hwan Suh|2002|J.Organomet.Chem.|648|214|doi:10.1016/S0022-328X(01)01412-7
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/cc5mtvf
title: CCDC 168015: Experimental Crystal Structure Determination

description: Related Article: H.J.Breunig, T.Kruger, E.Lork|2002|J.Organomet.Chem.|648|209|doi:10.1016/S0022-328X(01)01466-8
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/cc5nnhy
title: CCDC 168810: Experimental Crystal Structure Determination

description: Related Article: Byoung-Jae Bae, J.T.Park, Il-Hwan Suh|2002|J.Organomet.Chem.|648|214|doi:10.1016/S0022-328X(01)01412-7
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/cc5mtwg
title: CCDC 168016: Experimental Crystal Structure Determination

description: Related Article: H.J.Breunig, T.Kruger, E.Lork|2002|J.Organomet.Chem.|648|209|doi:10.1016/S0022-328X(01)01466-8
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/cc5mtxh
title: CCDC 168017: Experimental Crystal Structure Determination

description: Related Article: H.J.Breunig, T.Kruger, E.Lork|2002|J.Organomet.Chem.|648|209|doi:10.1016/S0022-328X(01)01466-8
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/cc5j1g5
title: CCDC 164376: Experimental Crystal Structure Determination

description: Related Article: J.Beckmann, D.Dakternieks, E.R.T.Tiekink|2002|J.Organomet.Chem.|648|188|doi:10.1016/S0022-328X(01)01420-6
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.