Crystallography Open Database

Information card for entry 1520365

1520364 << 1520365 >> 1520366

Preview

Coordinates	1520365.cif

Structure parameters

Formula	C12 H16 N2 O2
Calculated formula	C12 H16 N2 O2
SMILES	C(=O)(c1ccc(cc1)N/N=C(\C)C(C)C)O
Title of publication	C12H16N2O2
Authors of publication	Holliman, Peter J.; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	713
a	19.919 ± 0.0015 Å
b	4.7488 ± 0.0004 Å
c	12.3797 ± 0.0011 Å
α	90°
β	95.736 ± 0.005°
γ	90°
Cell volume	1165.15 ± 0.17 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	1520365.cif
138368	2015-06-05	cif/ Adding structures of 1520365 via cif-deposit CGI script.	1520365.cif