Crystallography Open Database

Information card for entry 4133549

Preview

Coordinates	4133549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O2
Calculated formula	C20 H20 N2 O2
SMILES	O(C(=O)[C@@]1(N[C@H](c2ccccc2)[C@@](C#N)(c2ccccc2)C1)C)C
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	9.3729 ± 0.0006 Å
b	11.919 ± 0.0013 Å
c	15.7115 ± 0.0012 Å
α	90°
β	90.581 ± 0.007°
γ	90°
Cell volume	1755.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1206
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.2303
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
243306 (current)	2019-11-26	cif/ Adding structures of 4133549 via cif-deposit CGI script.	4133549.cif