Crystallography Open Database

Information card for entry 4127776

Preview

Coordinates	4127776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O
Calculated formula	C21 H20 O
SMILES	O(c1ccc([C@@H](c2ccc(c3ccccc3)cc2)C)cc1)C
Title of publication	Nickel-catalyzed Enantioselective Hydroarylation and Hydroalkenylation of Styrenes.
Authors of publication	Chen, Yue-Gang; Shuai, Bin; Xu, Xue-Tao; Li, Yi-Qian; Yang, Qi-Liang; Qiu, Hui; Zhang, Kun; Fang, Ping; Mei, Tian-Sheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	8
Pages of publication	3395 - 3399
a	5.6789 ± 0.0001 Å
b	14.8057 ± 0.0003 Å
c	19.0477 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1601.53 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0635
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220947 (current)	2019-11-02	cif/ Adding structures of 4127776 via cif-deposit CGI script.	4127776.cif