Crystallography Open Database

Information card for entry 1519806

1519805 << 1519806 >> 1519807

Preview

Coordinates	1519806.cif

Structure parameters

Formula	C20 H30 Cl N O2 S
Calculated formula	C20 H30 Cl N O2 S
SMILES	S(=O)(=O)(N1CC[C@H]([C@H](Cl)CC)[C@H]1C1CCCCC1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@H]([C@@H](Cl)CC)[C@@H]1C1CCCCC1)c1ccc(cc1)C
Title of publication	C20H30Cl1N1O2S1
Authors of publication	Stephenson, Richard A; Dobbs, Adrian; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	388
a	13.0538 ± 0.0003 Å
b	15.5288 ± 0.0003 Å
c	19.1088 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3873.54 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1519806.cif
137108	2015-05-21	cif/ Adding structures of 1519806 via cif-deposit CGI script.	1519806.cif