Crystallography Open Database

Information card for entry 1519823

1519822 << 1519823 >> 1519824

Preview

Coordinates	1519823.cif

Structure parameters

Formula	C19 H28 Cl N O2 S
Calculated formula	C19 H28 Cl N O2 S
SMILES	C[C@@H]([C@@H]1[C@@H](C2CCCCC2)N(CC1)S(=O)(=O)c1ccc(cc1)C)Cl.C[C@H]([C@H]1[C@H](C2CCCCC2)N(CC1)S(=O)(=O)c1ccc(cc1)C)Cl
Title of publication	C19H28ClNO2S
Authors of publication	Fry, F. H.; Male, Louise; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	332
a	15.4076 ± 0.0003 Å
b	12.9924 ± 0.0004 Å
c	9.38 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1877.7 ± 0.09 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	0.0743
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1519823.cif
137125	2015-05-21	cif/ Adding structures of 1519823 via cif-deposit CGI script.	1519823.cif