Crystallography Open Database

Information card for entry 1520404

1520403 << 1520404 >> 1520405

Preview

Coordinates	1520404.cif

Structure parameters

Formula	C15 H24 N2 O2
Calculated formula	C15 H24 N2 O2
SMILES	C(C1(CCCCC1)Nc1ccccc1)[NH3+].CC(=O)[O-]
Title of publication	C15H24N2O2
Authors of publication	Wirth, Thomas; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	633
a	14.477 ± 0.0005 Å
b	11.2719 ± 0.0004 Å
c	9.0254 ± 0.0003 Å
α	90°
β	102.352 ± 0.002°
γ	90°
Cell volume	1438.7 ± 0.09 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	0.155
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	1520404.cif
138898	2015-06-08	cif/ Adding structures of 1520404 via cif-deposit CGI script.	1520404.cif