Crystallography Open Database

Information card for entry 4133550

Preview

Coordinates	4133550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Br N2 O2
Calculated formula	C13 H13 Br N2 O2
SMILES	Brc1ccc(cc1)[C@H]1[C@H](C[C@H](N1)C(=O)OC)C#N
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	10.4672 ± 0.0006 Å
b	5.745 ± 0.0003 Å
c	11.4377 ± 0.0007 Å
α	90°
β	110.754 ± 0.007°
γ	90°
Cell volume	643.16 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
243307 (current)	2019-11-26	cif/ Adding structures of 4133550 via cif-deposit CGI script.	4133550.cif