Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide
Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide
Dokument öffnen (1MB)Datum der Veröffentlichung
31.01.2017Verlag / herausgebende Einrichtung
IUCrVerlagsort
Chester, EnglandMetadaten
Zur Langanzeige
Zitierbarer Link (Handle URI) 
https://hdl.handle.net/20.500.11811/14331
Inhalt
There are two crystallographically independent molecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705 (5):0.295 (5)]. The maximum r.m.s. deviations from the mean plane of the non-H atoms for the tetralone fragments amount to 0.4572 (17) and 0.4558 (15) Å. The N—N—C—N fragments are not planar and torsion angles are −9.4 (2) and 8.3 (2)°. In the crystal, the molecules are linked by weak N—H⋅⋅⋅S interactions into chains along [100] with graph-set motif C(4) and connected by weak N—H⋅⋅⋅S and C—H⋅⋅⋅S interactions, forming R21(10) rings. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H⋅⋅⋅H (64.20%), H⋅⋅⋅S (12.60%) and H⋅⋅⋅C (12.00%) interactions. The crystal packing resembles a herringbone arrangement when viewed along [001].
Schlagwörter
crystal structure, tetralone thiosemicarbazone derivative, Hirshfeld surface calculation
Klassifikation (DDC)
540 ChemieErschienen in
Acta crystallographica. Section E, Crystallographic communications, 2017, volume 73, part 2, S. 291-295Erstpublikation
https://doi.org/10.1107/S2056989017001311Bof de Oliveira, Adriano; Beck, Johannes; Landvogt, Christian; de Farias, Renan Lira; Santos Feitoza, Bárbara Regina: Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide. In: Acta crystallographica. Section E, Crystallographic communications. 2017, volume 73, part 2, 291-295.
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/14331
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/14331
@article{handle:20.500.11811/14331,
author = {{Adriano Bof de Oliveira} and {Johannes Beck} and {Christian Landvogt} and {Renan Lira de Farias} and {Bárbara Regina Santos Feitoza}},
title = {Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide},
publisher = {IUCr},
year = 2017,
month = jan,
journal = {Acta crystallographica. Section E, Crystallographic communications},
volume = 2017, volume 73,
number = part 2,
pages = 291--295,
note = {There are two crystallographically independent molecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705 (5):0.295 (5)]. The maximum r.m.s. deviations from the mean plane of the non-H atoms for the tetralone fragments amount to 0.4572 (17) and 0.4558 (15) Å. The N—N—C—N fragments are not planar and torsion angles are −9.4 (2) and 8.3 (2)°. In the crystal, the molecules are linked by weak N—H⋅⋅⋅S interactions into chains along [100] with graph-set motif C(4) and connected by weak N—H⋅⋅⋅S and C—H⋅⋅⋅S interactions, forming R21(10) rings. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H⋅⋅⋅H (64.20%), H⋅⋅⋅S (12.60%) and H⋅⋅⋅C (12.00%) interactions. The crystal packing resembles a herringbone arrangement when viewed along [001].},
url = {https://hdl.handle.net/20.500.11811/14331}
}
author = {{Adriano Bof de Oliveira} and {Johannes Beck} and {Christian Landvogt} and {Renan Lira de Farias} and {Bárbara Regina Santos Feitoza}},
title = {Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide},
publisher = {IUCr},
year = 2017,
month = jan,
journal = {Acta crystallographica. Section E, Crystallographic communications},
volume = 2017, volume 73,
number = part 2,
pages = 291--295,
note = {There are two crystallographically independent molecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705 (5):0.295 (5)]. The maximum r.m.s. deviations from the mean plane of the non-H atoms for the tetralone fragments amount to 0.4572 (17) and 0.4558 (15) Å. The N—N—C—N fragments are not planar and torsion angles are −9.4 (2) and 8.3 (2)°. In the crystal, the molecules are linked by weak N—H⋅⋅⋅S interactions into chains along [100] with graph-set motif C(4) and connected by weak N—H⋅⋅⋅S and C—H⋅⋅⋅S interactions, forming R21(10) rings. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H⋅⋅⋅H (64.20%), H⋅⋅⋅S (12.60%) and H⋅⋅⋅C (12.00%) interactions. The crystal packing resembles a herringbone arrangement when viewed along [001].},
url = {https://hdl.handle.net/20.500.11811/14331}
}
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