Crystallography Open Database

Information card for entry 2238597

Preview

Coordinates	2238597.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-(2-Methylphenyl)-1,2-benzoselenazol-3(2<i>H</i>)-one
Formula	C14 H11 N O Se
Calculated formula	C14 H11 N O Se
SMILES	[Se]1N(C(=O)c2c1cccc2)c1c(cccc1)C
Title of publication	<i>N</i>-(2-Methylphenyl)-1,2-benzoselenazol-3(2<i>H</i>)-one
Authors of publication	Zhu, Xu; Xu, Ying; Han, Hongfei; Guo, Zhiqiang; Wei, Xuehong
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1538
a	7.7319 ± 0.0014 Å
b	13.491 ± 0.002 Å
c	11.913 ± 0.002 Å
α	90°
β	102.625 ± 0.003°
γ	90°
Cell volume	1212.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
176798 (current)	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.	2238597.cif
89530	2013-11-06	cif/ Adding structures of 2238597 via cif-deposit CGI script.	2238597.cif