Crystallography Open Database

Information card for entry 1520422

1520421 << 1520422 >> 1520423

Preview

Coordinates	1520422.cif

Structure parameters

Formula	C15 H17 N3 O2 S
Calculated formula	C15 H17 N3 O2 S
SMILES	c1cccc(n1)N1CCN(CC1)S(=O)(=O)c1ccccc1
Title of publication	C15H17N3O2S
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	629
a	8.1593 ± 0.0004 Å
b	15.423 ± 0.0008 Å
c	22.8878 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2880.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1567
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	1520422.cif
138916	2015-06-08	cif/ Adding structures of 1520422 via cif-deposit CGI script.	1520422.cif