Crystallography Open Database

Information card for entry 4126585

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Structure parameters

Formula	C25 H34 O4
Calculated formula	C25 H34 O4
SMILES	Oc1c([C@@H](C2=CC(=O)C(=CC2=O)C(C)(C)C)C(C)(C)C)cc(O)c(c1)C(C)(C)C
Title of publication	Stereodynamic Quinone-Hydroquinone Molecules That Enantiomerize at sp(3)-Carbon via Redox-Interconversion.
Authors of publication	Kim, Byoungmoo; Storch, Golo; Banerjee, Gourab; Mercado, Brandon Q.; Castillo-Lora, Janelle; Brudvig, Gary W.; Mayer, James M.; Miller, Scott J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.9748 ± 0.0008 Å
b	12.0537 ± 0.0008 Å
c	17.2557 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2282.7 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0283
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126585.cif
201947	2017-10-13	cif/ Adding structures of 4126585 via cif-deposit CGI script.	4126585.cif