Crystallography Open Database

Information card for entry 7155041

Preview

Coordinates	7155041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 Al Br O2 S
Calculated formula	C15 H16 Al Br O2 S
SMILES	Brc1c2O[Al]([O]=S(c2ccc1)c1ccc(cc1)C)(C)C
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	8.0842 ± 0.0005 Å
b	12.4461 ± 0.0008 Å
c	16.7654 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1686.88 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
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	0.0599
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	0.827
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.	7155041.cif
178864	2016-03-22	cif/ Adding structures of 7155041, 7155042, 7155043, 7155044, 7155045 via cif-deposit CGI script.	7155041.cif