Crystallography Open Database

Information card for entry 4513977

Preview

Coordinates	4513977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br O2
Calculated formula	C16 H15 Br O2
SMILES	Br[C@H]([C@H](OC)c1ccccc1)C(=O)c1ccccc1
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	8.8973 ± 0.0003 Å
b	6.9477 ± 0.0003 Å
c	12.2822 ± 0.0005 Å
α	90°
β	100.56 ± 0.004°
γ	90°
Cell volume	746.37 ± 0.05 Å³
Cell temperature	293.28 ± 0.1 K
Ambient diffraction temperature	293.28 ± 0.1 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	0.07
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188908 (current)	2016-12-05	cif/ Updating files of 4513975, 4513976, 4513977 Original log message: Adding full bibliography for 4513975--4513977.cif.	4513977.cif
187400	2016-10-19	cif/ Adding structures of 4513977 via cif-deposit CGI script.	4513977.cif