Crystallography Open Database

Information card for entry 4132887

Preview

Coordinates	4132887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 Br2 N O3
Calculated formula	C25 H27 Br2 N O3
SMILES	Brc1ccc(O)c2c1C[C@@H]1CCC[C@@H]3C21c1c(C3)c(Br)ccc1O.N1(C(=O)CCC1)C
Title of publication	Chiral Cyclohexyl-Fused Spirobiindanes: Practical Synthesis, Ligand Development, and Asymmetric Catalysis.
Authors of publication	Zheng, Zhiyao; Cao, Yuxi; Chong, Qinglei; Han, Zhaobin; Ding, Jiaming; Luo, Chenguang; Wang, Zheng; Zhu, Dongsheng; Zhou, Qi-Lin; Ding, Kuiling
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	32
Pages of publication	10374 - 10381
a	9.5365 ± 0.001 Å
b	9.5132 ± 0.001 Å
c	12.9888 ± 0.0014 Å
α	90°
β	97.298 ± 0.002°
γ	90°
Cell volume	1168.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0493
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
242760 (current)	2019-11-26	cif/ Adding structures of 4132887 via cif-deposit CGI script.	4132887.cif