Crystallography Open Database

Information card for entry 7155044

Preview

Coordinates	7155044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 Br O2 S
Calculated formula	C13 H11 Br O2 S
SMILES	Brc1c(O)c(S(=O)c2ccc(cc2)C)ccc1
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	9.1301 ± 0.0004 Å
b	10.89 ± 0.0006 Å
c	13.3698 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1329.32 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7155044.cif
178864	2016-03-22	cif/ Adding structures of 7155041, 7155042, 7155043, 7155044, 7155045 via cif-deposit CGI script.	7155044.cif