Crystallography Open Database

Information card for entry 1520280

1520279 << 1520280 >> 1520281

Preview

Coordinates	1520280.cif
External links	PubChem

Structure parameters

Formula	C22 H25 Cl N2 O5
Calculated formula	C22 H25 Cl N2 O5
SMILES	Cl(=O)(=O)(=O)[O-].O=C1N(C(/[N+](=C/C=C/c2ccccc2)[C@H]1Cc1ccccc1)(C)C)C
Title of publication	C22H25ClN2O5
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.; Tomkinson, N.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	423
a	9.7683 ± 0.0002 Å
b	13.0654 ± 0.0002 Å
c	16.8119 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2145.65 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1520280.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.	1520280.cif
137910	2015-06-04	cif/ Adding structures of 1520280 via cif-deposit CGI script.	1520280.cif