Crystallography Open Database

Information card for entry 1519525

1519524 << 1519525 >> 1519526

Preview

Coordinates	1519525.cif
External links	PubChem

Structure parameters

Formula	C15 H13 N3 O2
Calculated formula	C15 H13 N3 O2
SMILES	c12ccccc1nc(NC)n2C(=O)Oc1ccccc1
Title of publication	C15H13N3O2
Authors of publication	Jones, Ray C.F.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	939
a	6.6845 ± 0.0003 Å
b	8.8858 ± 0.0005 Å
c	11.3118 ± 0.0006 Å
α	103.531 ± 0.002°
β	103.033 ± 0.003°
γ	93.107 ± 0.003°
Cell volume	632.34 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519525.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.	1519525.cif
136104	2015-05-12	cif/ Adding structures of 1519525 via cif-deposit CGI script.	1519525.cif