Crystallography Open Database

Information card for entry 1520438

1520437 << 1520438 >> 1520439

Preview

Coordinates	1520438.cif

Structure parameters

Formula	C14 H15 N3 O S
Calculated formula	C14 H15 N3 O S
SMILES	c1cccc(n1)N1CCN(CC1)C(=O)c1cccs1
Title of publication	C14H15N3OS
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	631
a	6.278 ± 0.0003 Å
b	7.5736 ± 0.0002 Å
c	13.9057 ± 0.0007 Å
α	90°
β	101.879 ± 0.002°
γ	90°
Cell volume	647.02 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1520438.cif
138932	2015-06-08	cif/ Adding structures of 1520438 via cif-deposit CGI script.	1520438.cif