Crystallography Open Database

Information card for entry 1520203

1520202 << 1520203 >> 1520204

Preview

Coordinates	1520203.cif

Structure parameters

Formula	C22 H28 Cl N O2 S
Calculated formula	C22 H28 Cl N O2 S
SMILES	S(=O)(=O)(N1CC[C@@H](Cl)[C@H]([C@@H]1CCc1ccccc1)CC)c1ccc(cc1)C
Title of publication	C22H28Cl1N1O2S1
Authors of publication	Dobbs, Adrian; Stephenson, Richard; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	443
a	8.9411 ± 0.0003 Å
b	11.0719 ± 0.0003 Å
c	10.9373 ± 0.0004 Å
α	90°
β	99.81 ± 0.002°
γ	90°
Cell volume	1066.91 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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.	1520203.cif
137663	2015-06-02	cif/ Adding structures of 1520203 via cif-deposit CGI script.	1520203.cif