Crystallography Open Database

Information card for entry 4132885

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Structure parameters

Formula	C46 H55 N O4
Calculated formula	C46 H55 N O4
SMILES	[O-]c1cccc2c1[C@@]13[C@@H](CCC[C@H]1C2)Cc1c3c(O)ccc1.[NH+](CC)(CC)CC.Oc1cccc2c1C13[C@@H](CCC[C@H]1C2)Cc1c3c(O)ccc1
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	8.1187 ± 0.0005 Å
b	17.3795 ± 0.0011 Å
c	26.7272 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3771.2 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
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	0.0589
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132885.cif
242758	2019-11-26	cif/ Adding structures of 4132885 via cif-deposit CGI script.	4132885.cif