Crystallography Open Database

Information card for entry 4133547

Preview

Coordinates	4133547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br Cl N2 O3
Calculated formula	C20 H16 Br Cl N2 O3
SMILES	Brc1ccc(C(=O)N2[C@H](C(=O)OC)C[C@@](Cl)([C@@H]2c2ccccc2)C#N)cc1
Title of publication	Well-Designed Phosphine-Urea Ligand for Highly Diastereo- and Enantioselective 1,3-Dipolar Cycloaddition of Methacrylonitrile: A Combined Experimental and Theoretical Study.
Authors of publication	Xiong, Yang; Du, Zhuanzhuan; Chen, Haohua; Yang, Zhao; Tan, Qiuyuan; Zhang, Changhui; Zhu, Lei; Lan, Yu; Zhang, Min
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	2
Pages of publication	961 - 971
a	10.3858 ± 0.0004 Å
b	11.1289 ± 0.0005 Å
c	17.4363 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2015.33 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0832
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
243304 (current)	2019-11-26	cif/ Adding structures of 4133547 via cif-deposit CGI script.	4133547.cif