Crystallography Open Database

Information card for entry 7111528

Preview

Coordinates	7111528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O3 S
Calculated formula	C15 H16 O3 S
SMILES	S(=O)(=O)([C@H]([C@H](O)c1ccccc1)C)c1ccccc1
Title of publication	Dynamic kinetic resolution of β-keto sulfones via asymmetric transfer hydrogenation
Authors of publication	Ding, Zhenhua; Yang, Jin; Wang, Ting; Shen, Zongxuan; Zhang, Yawen
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2009
Journal issue	5
Pages of publication	571 - 573
a	10.4899 ± 0.0019 Å
b	11.433 ± 0.002 Å
c	11.813 ± 0.002 Å
α	90°
β	100.702 ± 0.004°
γ	90°
Cell volume	1392.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0655
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7104166
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211020 (current)	2018-09-15	cif/7/ Updating bibliography in entries 7104166, 7111528. Marking entry 7111528 as a duplicate of entry 7104166.	7111528.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111528.cif
125477	2014-10-16	cif/7 Fixing some Z values and formulae.	7111528.cif
96619	2014-01-29	cif/ Adding structures of 7111528 via cif-deposit CGI script.	7111528.cif