Crystallography Open Database

Information card for entry 1520377

1520376 << 1520377 >> 1520378

Preview

Coordinates	1520377.cif
External links	PubChem

Structure parameters

Formula	C15 H11 N3 O2
Calculated formula	C15 H11 N3 O2
SMILES	c1(ccc(cc1)OC)c1nc(c(n2cccc2)o1)C#N
Title of publication	C15H11N3O2
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	707
a	4.9556 ± 0.0001 Å
b	15.8959 ± 0.0004 Å
c	15.8659 ± 0.0004 Å
α	90°
β	92.257 ± 0.002°
γ	90°
Cell volume	1248.85 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0895
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520377.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520377.cif
138380	2015-06-05	cif/ Adding structures of 1520377 via cif-deposit CGI script.	1520377.cif