Crystallography Open Database

Information card for entry 4513757

Preview

Coordinates	4513757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 Br N O3
Calculated formula	C37 H40 Br N O3
SMILES	Brc1ccc([C@H]([C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1
Title of publication	Direct Asymmetric Synthesis of β-Bis-Aryl-α-Amino Acid Esters via Enantioselective Copper-Catalyzed Addition ofp-Quinone Methides
Authors of publication	He, Fu-Sheng; Jin, Jing-Hai; Yang, Zhong-Tao; Yu, Xingxin; Fossey, John S.; Deng, Wei-Ping
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	652
a	10.038 ± 0.002 Å
b	15.921 ± 0.003 Å
c	20.131 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3217.2 ± 1.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.0596
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
177386 (current)	2016-03-04	cif/ Updating files of 4513757 Original log message: Adding full bibliography for 4513757.cif.	4513757.cif
171796	2016-01-01	cif/ Adding structures of 4513757 via cif-deposit CGI script.	4513757.cif