Crystallography Open Database

Information card for entry 1519549

1519548 << 1519549 >> 1519550

Preview

Coordinates	1519549.cif

Structure parameters

Formula	C18 H16 N2 O6
Calculated formula	C18 H16 N2 O6
SMILES	C1(=C(C(=O)C=C2C1=Nc1c(cccc1O2)C(=O)OCC)N)C(=O)OCC
Title of publication	2-Amino-3-oxo-3H-Phenoxazine-1,9-dicarboxylic acid diethyl ester
Authors of publication	Davies, David B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	137
a	10.9384 ± 0.0003 Å
b	8.297 ± 0.0002 Å
c	17.3097 ± 0.0005 Å
α	90°
β	96.667 ± 0.002°
γ	90°
Cell volume	1560.33 ± 0.07 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	0.0716
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176428 (current)	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.	1519549.cif
136150	2015-05-13	cif/ Adding structures of 1519549 via cif-deposit CGI script.	1519549.cif