Crystallography Open Database

Information card for entry 1519175

1519174 << 1519175 >> 1519176

Preview

Coordinates	1519175.cif

Structure parameters

Formula	C31 H28 O3 S
Calculated formula	C31 H28 O3 S
SMILES	s1c2c(c(O)c1C(=O)C[C@]1(C(=C([C@@H](C1=O)CC)c1ccccc1)c1ccccc1)CC)cccc2.s1c2c(c(O)c1C(=O)C[C@@]1(C(=C([C@H](C1=O)CC)c1ccccc1)c1ccccc1)CC)cccc2
Title of publication	C31H28O3S
Authors of publication	Hepworth, John D.; Gabbutt, Chris D.; Hibbs, Dai E.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1996
Pages of publication	797
a	10.89 ± 0.001 Å
b	11.065 ± 0.003 Å
c	12.876 ± 0.001 Å
α	64.61 ± 0.003°
β	68.14 ± 0.01°
γ	79.9 ± 0.008°
Cell volume	1300.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	0.908
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519175.cif
135491	2015-05-04	cif/ Adding structures of 1519175 via cif-deposit CGI script.	1519175.cif