Crystallography Open Database

Information card for entry 4513976

Preview

Coordinates	4513976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Br O2
Calculated formula	C20 H21 Br O2
SMILES	Br[C@@H](C(=O)c1ccc(c2ccccc2)cc1)[C@@H]1OCCCCC1
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	5.4678 ± 0.0005 Å
b	8.6283 ± 0.0004 Å
c	18.6625 ± 0.001 Å
α	90°
β	91.41 ± 0.007°
γ	90°
Cell volume	880.19 ± 0.1 Å³
Cell temperature	269.85 ± 0.1 K
Ambient diffraction temperature	269.85 ± 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	0.0749
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
188908 (current)	2016-12-05	cif/ Updating files of 4513975, 4513976, 4513977 Original log message: Adding full bibliography for 4513975--4513977.cif.	4513976.cif
187399	2016-10-19	cif/ Adding structures of 4513976 via cif-deposit CGI script.	4513976.cif