Crystallography Open Database

Information card for entry 1520368

1520367 << 1520368 >> 1520369

Preview

Coordinates	1520368.cif

Structure parameters

Formula	C12 H13 N O2
Calculated formula	C12 H13 N O2
SMILES	C(=O)(c1cc2c(cc1)N=C(C2(C)C)C)O
Title of publication	C12H13NO2
Authors of publication	Holliman, Peter J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	718
a	39.9227 ± 0.0015 Å
b	8.317 ± 0.0003 Å
c	12.9213 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4290.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1007
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	1520368.cif
138371	2015-06-05	cif/ Adding structures of 1520368 via cif-deposit CGI script.	1520368.cif