Crystallography Open Database

Information card for entry 1542979

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Structure parameters

Common name	Menthone-4-methylthiosemicarbazone
Chemical name	2-[(<i>E</i>)-(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
Formula	C12 H23 N3 S
Calculated formula	C12 H23 N3 S
SMILES	C\1(=N\NC(=S)NC)C[C@@H](CC[C@@H]1C(C)C)C.C\1(=N/NC(=S)NC)C[C@@H](CC[C@H]1C(C)C)C
Title of publication	2-[(<i>E</i>)-(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
Authors of publication	de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; de Farias, Renan Lira
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	3
Pages of publication	x160459
a	11.5579 ± 0.0005 Å
b	9.9279 ± 0.0004 Å
c	12.5271 ± 0.0005 Å
α	90°
β	95.03 ± 0.002°
γ	90°
Cell volume	1431.89 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542979.cif 1542979.hkl
180631	2016-03-31	cif/ hkl/ Adding structures of 1542979 via cif-deposit CGI script.	1542979.cif 1542979.hkl