Crystallography Open Database

Information card for entry 4130401

Preview

Coordinates	4130401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Cl O4
Calculated formula	C24 H19 Cl O4
SMILES	Clc1ccc(cc1)[C@@]1(O)C(=O)c2ccccc2C[C@H]1C(=O)c1ccc(OC)cc1
Title of publication	Dynamic Kinetic Resolution Enabled by Intramolecular Benzoin Reaction: Synthetic Applications and Mechanistic Insights.
Authors of publication	Zhang, Guoxiang; Yang, Shuang; Zhang, Xiaoyan; Lin, Qiqiao; Das, Deb K.; Liu, Jian; Fang, Xinqiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	25
Pages of publication	7932 - 7938
a	10.5376 ± 0.0008 Å
b	13.4923 ± 0.001 Å
c	13.7084 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1949 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0394
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
240842 (current)	2019-11-25	cif/ Adding structures of 4130401 via cif-deposit CGI script.	4130401.cif