Crystallography Open Database

Information card for entry 2311465

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Structure parameters

Chemical name	(<i>E</i>)-<i>N</i>'-(3-Cyanobenzylidene)-<i>N</i>-methyl-2-(thiophen-2-yl)acetohydrazide
Formula	C15 H13 N3 O S
Calculated formula	C15 H13 N3 O S
SMILES	c1(cccc(c1)C#N)/C=N/N(C)C(=O)Cc1cccs1
Title of publication	Crystal structures and Hirshfeld surfaces of differently substituted (<i>E</i>)-<i>N</i>'-benzyl-idene-<i>N</i>-methyl-2-(thio-phen-2-yl)acetohydrazides.
Authors of publication	Cardoso, Laura N. F.; Noguiera, Thais C. M.; Kaiser, Carlos R.; Wardell, James L.; de Souza, Marcus V. N.; Harrison, William T. A.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1636 - 1641
a	9.3594 ± 0.0007 Å
b	10.1143 ± 0.0007 Å
c	15.807 ± 0.0012 Å
α	106.704 ± 0.005°
β	92.432 ± 0.007°
γ	106.777 ± 0.005°
Cell volume	1359.31 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311465.cif
245904	2019-12-25	cif/ Adding structures of 2311465, 2311466 via cif-deposit CGI script.	2311465.cif