Crystallography Open Database

Information card for entry 1520158

1520157 << 1520158 >> 1520159

Preview

Coordinates	1520158.cif
External links	PubChem

Structure parameters

Formula	C23 H20 N2 O6
Calculated formula	C23 H20 N2 O6
SMILES	C1(=O)[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(C)N(C(=O)[C@]2(C(=O)OC)O1)Cc1ccccc1.C1(=O)[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@]1(C)N(C(=O)[C@@]2(C(=O)OC)O1)Cc1ccccc1
Title of publication	C23H20N2O6
Authors of publication	McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	595
a	21.5955 ± 0.0007 Å
b	9.5241 ± 0.0003 Å
c	30.6167 ± 0.001 Å
α	90°
β	107.431 ± 0.001°
γ	90°
Cell volume	6008 ± 0.3 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	0.1262
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1520158.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.	1520158.cif
137599	2015-06-01	cif/ Adding structures of 1520158 via cif-deposit CGI script.	1520158.cif