Crystallography Open Database

Information card for entry 4126582

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Structure parameters

Formula	C19 H20 O4
Calculated formula	C19 H20 O4
SMILES	C(C1=CC(=O)C(=CC1=O)C)(C1=CC(=O)C(=CC1=O)C)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	16.582 ± 0.0018 Å
b	11.9644 ± 0.0016 Å
c	16.272 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3228.3 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1748
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.2503
Weighted residual factors for all reflections included in the refinement	0.3389
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
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.	4126582.cif
201944	2017-10-13	cif/ Adding structures of 4126582 via cif-deposit CGI script.	4126582.cif