Crystallography Open Database

Information card for entry 1520436

1520435 << 1520436 >> 1520437

Preview

Coordinates	1520436.cif

Structure parameters

Formula	C14 H15 N3 O2
Calculated formula	C14 H15 N3 O2
SMILES	c1cccc(n1)N1CCN(CC1)C(=O)c1ccco1
Title of publication	C14H15N3O2
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	627
a	8.2919 ± 0.0003 Å
b	5.9109 ± 0.0002 Å
c	12.402 ± 0.0005 Å
α	90°
β	96.272 ± 0.002°
γ	90°
Cell volume	604.22 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1520436.cif
138930	2015-06-08	cif/ Adding structures of 1520436 via cif-deposit CGI script.	1520436.cif