Crystallography Open Database

Information card for entry 2239982

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Structure parameters

Chemical name	4-Cyclohexyl-1-(propan-2-ylidene)thiosemicarbazide
Formula	C10 H19 N3 S
Calculated formula	C10 H19 N3 S
SMILES	S=C(NC1CCCCC1)NN=C(C)C
Title of publication	Crystal structure of 4-cyclohexyl-1-(propan-2-ylidene)thiosemicarbazide
Authors of publication	Yamin, Bohari M.; Rodis, Monica Lulo; Chee, Dayang N. B. A
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	10
Pages of publication	o1109
a	13.6668 ± 0.001 Å
b	8.3356 ± 0.0005 Å
c	21.4683 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2445.7 ± 0.3 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181899 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99.	2239982.cif 2239982.hkl
181318	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99.	2239982.cif 2239982.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2239982.cif 2239982.hkl
123945	2014-09-18	cif/ hkl/ Adding structures of 2239982 via cif-deposit CGI script.	2239982.cif 2239982.hkl