Crystallography Open Database

Information card for entry 4035178

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Structure parameters

Formula	C45 H64 O6
Calculated formula	C45 H64 O6
SMILES	O(c1cc2c(cc1C)C(CC12CC(c2c1cc(OC(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c(c2)C)(C)C)(C)C)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
Title of publication	Rhodium-Catalyzed Asymmetric Addition of Organoboronic Acids to Aldimines Using Chiral Spiro Monophosphite-Olefin Ligands: Method Development and Mechanistic Studies.
Authors of publication	Shan, Huanyu; Zhou, Qiaoxia; Yu, Jinglu; Zhang, Shuoqing; Hong, Xin; Lin, Xufeng
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	11873 - 11885
a	8.02988 ± 0.00012 Å
b	14.07 ± 0.0002 Å
c	37.5353 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4240.75 ± 0.11 Å³
Cell temperature	171.2 K
Ambient diffraction temperature	171.2 K
Number of distinct elements	3
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	0.0509
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035178.cif
226655	2019-11-11	cif/ Adding structures of 4035178 via cif-deposit CGI script.	4035178.cif