Crystallography Open Database

Information card for entry 4133307

Preview

Coordinates	4133307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Br N3 O3
Calculated formula	C33 H40 Br N3 O3
SMILES	Br[C@H](/C=C/C(=O)n1nc(cc1c1ccc(cc1)C)c1ccc(cc1)C)[C@H](NC(=O)OC(C)(C)C)C1CCCCC1
Title of publication	Catalytic Asymmetric Construction of Halogenated Stereogenic Carbon Centers by Direct Vinylogous Mannich-Type Reaction.
Authors of publication	Zhong, Feng; Yue, Wen-Jun; Zhang, Hai-Jun; Zhang, Cheng-Yuan; Yin, Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	45
Pages of publication	15170 - 15175
a	11.5281 ± 0.0003 Å
b	9.2306 ± 0.0002 Å
c	30.703 ± 0.0007 Å
α	90°
β	96.237 ± 0.001°
γ	90°
Cell volume	3247.81 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0614
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
243128 (current)	2019-11-26	cif/ Adding structures of 4133307 via cif-deposit CGI script.	4133307.cif