Crystallography Open Database

Information card for entry 4513975

Preview

Coordinates	4513975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Br O2 S
Calculated formula	C11 H13 Br O2 S
SMILES	Br[C@H]([C@@H]1OCCCC1)C(=O)c1ccsc1
Title of publication	Catalytic Asymmetric Intra- and Intermolecular Haloetherification of Enones: An Efficient Approach to (−)-Centrolobine
Authors of publication	Zhou, Pengfei; Cai, Yunfei; Zhong, Xia; Luo, Weiwei; Kang, Tengfei; Li, Jun; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	11
Pages of publication	7778
a	9.6991 ± 0.0008 Å
b	9.587 ± 0.0007 Å
c	13.7942 ± 0.0013 Å
α	90°
β	105.113 ± 0.009°
γ	90°
Cell volume	1238.29 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4513975.cif
188908	2016-12-05	cif/ Updating files of 4513975, 4513976, 4513977 Original log message: Adding full bibliography for 4513975--4513977.cif.	4513975.cif
187398	2016-10-19	cif/ Adding structures of 4513975 via cif-deposit CGI script.	4513975.cif