Crystallography Open Database

Information card for entry 2238614

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Structure parameters

Chemical name	<i>N</i>-(2-Bromophenyl)-1,3-selenazolo[5,4-<i>b</i>]pyridin-2-amine
Formula	C12 H8 Br N3 Se
Calculated formula	C12 H8 Br N3 Se
SMILES	[se]1c(nc2c1nccc2)Nc1c(Br)cccc1
Title of publication	<i>N</i>-(2-Bromophenyl)-1,3-selenazolo[5,4-<i>b</i>]pyridin-2-amine
Authors of publication	Bo, Zhou; Du Shu, Huang; Wei, Liu; Mei Yun, Zhou
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1537
a	12.5312 ± 0.0005 Å
b	7.4562 ± 0.0003 Å
c	13.8913 ± 0.0005 Å
α	90°
β	112.331 ± 0.004°
γ	90°
Cell volume	1200.6 ± 0.09 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0541
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238614.cif
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.	2238614.cif
89554	2013-11-06	cif/ Adding structures of 2238614 via cif-deposit CGI script.	2238614.cif