Crystallography Open Database

Information card for entry 8103081

Preview

Coordinates	8103081.cif

Structure parameters

Chemical name	N-(2-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzamide
Formula	C13 H15 N3 O2 S
Calculated formula	C13 H15 N3 O2 S
SMILES	N1N=C(OC1=S)[C@@H](NC(=O)c1ccccc1)C(C)C
Title of publication	Crystal structure of N-(2-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzamide, C13H15N3O2S
Authors of publication	Ling-Dong Wang; Cheng-Tao Feng; Jian Liu; Yu-Gang Yan; Shao-Hua Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	45
a	9.0513 ± 0.001 Å
b	9.5851 ± 0.0012 Å
c	9.153 ± 0.0011 Å
α	90°
β	114.466 ± 0.001°
γ	90°
Cell volume	722.79 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0503
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103081.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103081.cif
28990	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103081 via cif-deposit CGI script.	8103081.cif