Crystallography Open Database

Information card for entry 7155045

Preview

Coordinates	7155045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 O6 S2
Calculated formula	C30 H30 O6 S2
SMILES	c1(cccc(c1OCOC)S(c1ccc(cc1)C)=O)c1cccc(c1OCOC)S(c1ccc(cc1)C)=O
Title of publication	Facile synthesis of enantioenriched phenol-sulfoxides and their aluminum complexes.
Authors of publication	Tang, Yani; Sun, Yuji; Liu, Jiyong; Duttwyler, Simon
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	24
Pages of publication	5580 - 5585
a	13.303 ± 0.0011 Å
b	10.8154 ± 0.001 Å
c	10.2401 ± 0.0011 Å
α	90°
β	109.676 ± 0.011°
γ	90°
Cell volume	1387.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
183753 (current)	2016-06-18	cif/ Updating files of 7155041, 7155042, 7155043, 7155044, 7155045 Original log message: Adding full bibliography for 7155041--7155045.cif.	7155045.cif
178864	2016-03-22	cif/ Adding structures of 7155041, 7155042, 7155043, 7155044, 7155045 via cif-deposit CGI script.	7155045.cif