Crystallography Open Database

Information card for entry 4133548

Preview

Coordinates	4133548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Br N2 O4 S
Calculated formula	C21 H21 Br N2 O4 S
SMILES	Brc1ccc([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@@](C[C@@H]2C#N)(C(=O)OC)C)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	9.133 ± 0.0004 Å
b	12.6163 ± 0.0004 Å
c	10.2204 ± 0.0003 Å
α	90°
β	113.676 ± 0.004°
γ	90°
Cell volume	1078.52 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
243305 (current)	2019-11-26	cif/ Adding structures of 4133548 via cif-deposit CGI script.	4133548.cif