Crystallography Open Database

Information card for entry 1520205

1520204 << 1520205 >> 1520206

Preview

Coordinates	1520205.cif

Structure parameters

Formula	C22 H28 Cl N O2 S
Calculated formula	C22 H28 Cl N O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)N1CC[C@H]([C@H](Cl)CC)[C@H]1CCc1ccccc1.S(=O)(=O)(c1ccc(cc1)C)N1CC[C@@H]([C@@H](Cl)CC)[C@@H]1CCc1ccccc1
Title of publication	C22H28ClNO2S
Authors of publication	Dobbs, Adrian; Stephenson, Richard; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	445
a	14.7643 ± 0.0007 Å
b	13.349 ± 0.0006 Å
c	10.3953 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2048.8 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1520205.cif
137665	2015-06-02	cif/ Adding structures of 1520205 via cif-deposit CGI script.	1520205.cif