Crystallography Open Database

Information card for entry 4132711

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Structure parameters

Formula	C28 H38 O4
Calculated formula	C28 H38 O4
SMILES	O([C@@H]1C[C@H]2[C@@]([C@H]3CC[C@]4([C@@H]([C@@H]3CC2)CC[C@@H]4OC(=O)c2ccccc2)C)(CC1)C)C(=O)C
Title of publication	Epimerization of Tertiary Carbon Centers via Reversible Radical Cleavage of Unactivated C(sp<sup>3</sup>)-H Bonds.
Authors of publication	Wang, Yaxin; Hu, Xiafei; Morales-Rivera, Cristian A; Li, Guo-Xing; Huang, Xin; He, Gang; Liu, Peng; Chen, Gong
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9678 - 9684
a	7.7029 ± 0.0004 Å
b	14.6019 ± 0.0006 Å
c	21.1006 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2373.33 ± 0.19 Å³
Cell temperature	120 ± 10 K
Ambient diffraction temperature	120 ± 10 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	0.05
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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.	4132711.cif
242631	2019-11-26	cif/ Adding structures of 4132711 via cif-deposit CGI script.	4132711.cif