Crystallography Open Database

Information card for entry 7123764

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Structure parameters

Formula	C14 H14 O5
Calculated formula	C14 H14 O5
Title of publication	Copper-Catalyzed Desymmetrization of Prochiral 4,4-Disubstituted Cyclopentenes via a Site-Selective Allylic Oxidation Reaction: A Concise Total Synthesis of Untenone A
Authors of publication	Gui, Qingwen; Wang, JuanJuan; Ng, Sean; Dancevic, Anja; Wright, Timothy B.; Evans, P. Andrew
Journal of publication	Chemical Communications
Year of publication	2019
a	7.5934 ± 0.0002 Å
b	6.2414 ± 0.0002 Å
c	26.6906 ± 0.0007 Å
α	90°
β	94.31 ± 0.001°
γ	90°
Cell volume	1261.38 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123764.cif
216714	2019-07-04	cif/ Adding structures of 7123764 via cif-deposit CGI script.	7123764.cif