Crystallography Open Database

Information card for entry 2311432

Preview

Coordinates	2311432.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Methoxy-<i>N</i>-(piperidine-1-carbonothioyl)benzamide
Formula	C14 H18 N2 O2 S
Calculated formula	C14 H18 N2 O2 S
SMILES	S=C(NC(=O)c1ccc(OC)cc1)N1CCCCC1
Title of publication	Crystal structure of 4-meth-oxy-<i>N</i>-(piperidine-1-carbono-thio-yl)benzamide.
Authors of publication	Suhud, Khairi; Hasbullah, Siti Aishah; Ahmad, Musa; Heng, Lee Yook; Kassim, Mohammad B.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1530 - 1533
a	8.2228 ± 0.0009 Å
b	18.1289 ± 0.0019 Å
c	9.945 ± 0.001 Å
α	90°
β	106.612 ± 0.003°
γ	90°
Cell volume	1420.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1009
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.2239
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
245880 (current)	2019-12-25	cif/ Adding structures of 2311432 via cif-deposit CGI script.	2311432.cif