Crystallography Open Database

Information card for entry 1520148

1520147 << 1520148 >> 1520149

Preview

Coordinates	1520148.cif

Structure parameters

Formula	C21 H19 N O5 S
Calculated formula	C21 H19 N O5 S
SMILES	s1c([C@]23O[C@]([C@@H]4C(=O)N(C(=O)[C@H]24)c2ccccc2)(CC3)C(=O)OCC)ccc1.s1c([C@@]23O[C@@]([C@H]4C(=O)N(C(=O)[C@@H]24)c2ccccc2)(CC3)C(=O)OCC)ccc1
Title of publication	C21H19NO5S
Authors of publication	McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	591
a	9.5497 ± 0.0004 Å
b	10.3189 ± 0.0004 Å
c	11.1034 ± 0.0004 Å
α	104.436 ± 0.002°
β	107.828 ± 0.002°
γ	104.17 ± 0.002°
Cell volume	945.56 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1520148.cif
137589	2015-06-01	cif/ Adding structures of 1520148 via cif-deposit CGI script.	1520148.cif