Crystallography Open Database

Information card for entry 4036732

Preview

Coordinates	4036732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 Br N O3
Calculated formula	C27 H38 Br N O3
SMILES	Brc1cc([C@H](c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C)ccc1
Title of publication	Diastereoselective and Enantioselective Synthesis of Unsymmetric β,β-Diaryl-α-Amino Acid Esters via Organocatalytic 1,6-Conjugate Addition of para-Quinone Methides.
Authors of publication	Zhang, Xiang-Zhi; Deng, Yu-Hua; Yan, Xu; Yu, Ke-Yin; Wang, Fang-Xin; Ma, Xiao-Yan; Fan, Chun-An
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5655 - 5662
a	9.5696 ± 0.0007 Å
b	10.6323 ± 0.0006 Å
c	26.1335 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2659 ± 0.3 Å³
Cell temperature	300.79 ± 0.1 K
Ambient diffraction temperature	300.79 ± 0.1 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	0.0479
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235143 (current)	2019-11-23	cif/ Adding structures of 4036732 via cif-deposit CGI script.	4036732.cif