Crystallography Open Database

Information card for entry 4132859

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Structure parameters

Formula	C23 H22 O
Calculated formula	C23 H22 O
SMILES	O=C(CC[C@@H](c1ccccc1)C)c1ccc(cc1)c1ccccc1
Title of publication	Rhodium-Catalyzed Enantioconvergent Isomerization of Homoallylic and Bishomoallylic Secondary Alcohols.
Authors of publication	Huang, Rui-Zhi; Lau, Kai Kiat; Li, Zhaofeng; Liu, Tang-Lin; Zhao, Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	44
Pages of publication	14647 - 14654
a	5.7976 ± 0.0004 Å
b	9.0018 ± 0.0007 Å
c	32.4827 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1695.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0289
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4132859.cif
242747	2019-11-26	cif/ Adding structures of 4132859 via cif-deposit CGI script.	4132859.cif