Crystallography Open Database

Information card for entry 1554406

Preview

Coordinates	1554406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 Br N2 O3
Calculated formula	C30 H31 Br N2 O3
SMILES	Brc1ccc([C@]2(C(=O)N(CC)CC)[C@H]3[C@@H](N[C@@H]([C@@H]23)c2ccc(cc2)c2ccccc2)C(=O)OC)cc1
Title of publication	Highly efficient desymmetrization of cyclopropenes to azabicyclo[3.1.0]hexanes with five continuous stereogenic centers by copper-catalyzed [3 + 2] cycloadditions
Authors of publication	Yuan, Yang; Zheng, Zhan-Jiang; Ye, Fei; Ma, Jun-Han; Xu, Zheng; Bai, Xing-Feng; Li, Li; Xu, Li-Wen
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	18
Pages of publication	2759
a	13.248 ± 0.002 Å
b	7.6262 ± 0.0012 Å
c	27.213 ± 0.004 Å
α	90°
β	97.298 ± 0.003°
γ	90°
Cell volume	2727.1 ± 0.7 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.1405
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2167
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
237202 (current)	2019-11-24	cif/ Adding structures of 1554406 via cif-deposit CGI script.	1554406.cif