Crystallography Open Database

Information card for entry 1520276

1520275 << 1520276 >> 1520277

Preview

Coordinates	1520276.cif

Structure parameters

Formula	C20 H29 N O2 S
Calculated formula	C20 H29 N O2 S
SMILES	S(=O)(=O)(N1[C@@H]([C@H](CC1)/C=C/C)C1CCCCC1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]([C@@H](CC1)/C=C/C)C1CCCCC1)c1ccc(cc1)C
Title of publication	C20H29NO2S
Authors of publication	Dobbs, Adrian; Stephenson, Richard; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	418
a	7.7257 ± 0.0002 Å
b	21.1223 ± 0.0007 Å
c	11.5315 ± 0.0002 Å
α	90°
β	96.654 ± 0.002°
γ	90°
Cell volume	1869.09 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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.	1520276.cif
137906	2015-06-04	cif/ Adding structures of 1520276 via cif-deposit CGI script.	1520276.cif