Crystallography Open Database

Information card for entry 1519569

1519568 << 1519569 >> 1519570

Preview

Coordinates	1519569.cif

Structure parameters

Formula	C15 H20 O5 S
Calculated formula	C15 H20 O5 S
SMILES	S(=O)(=O)(OC[C@H]1OC(O[C@H]1C=C)(C)C)c1ccc(cc1)C
Title of publication	C15H20O5S
Authors of publication	ii, Mimi; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	1210
a	5.4663 ± 0.0002 Å
b	17.828 ± 0.0012 Å
c	8.1473 ± 0.0005 Å
α	90°
β	90.423 ± 0.003°
γ	90°
Cell volume	793.96 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	0.761
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.	1519569.cif
136175	2015-05-13	cif/ Adding structures of 1519569 via cif-deposit CGI script.	1519569.cif