Crystallography Open Database

Information card for entry 1520285

1520284 << 1520285 >> 1520286

Preview

Coordinates	1520285.cif
External links	PubChem

Structure parameters

Formula	C22 H18 N4 O4
Calculated formula	C22 H18 N4 O4
SMILES	C1(=O)NC(=O)N(c2c(cccc2)N1c1ccccc1)CC(=O)OCc1ccccn1
Title of publication	C22H18N4O4
Authors of publication	Tizzard, Graham J.; Hursthouse, Michael B.; Spencer, John
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1227
a	8.3907 ± 0.0005 Å
b	8.7207 ± 0.0004 Å
c	15.3024 ± 0.0009 Å
α	87.41 ± 0.004°
β	75.837 ± 0.003°
γ	62.831 ± 0.003°
Cell volume	963.02 ± 0.1 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	0.1629
Residual factor for significantly intense reflections	0.1043
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	1520285.cif
137967	2015-06-04	cif/ Adding structures of 1520285 via cif-deposit CGI script.	1520285.cif