Crystallography Open Database

Information card for entry 4126189

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Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	C1CCC([C@@H]2CC[C@]([C@@H]2C1=C)([C@@H]1[C@H]2CC(=O)O[C@H]2O[C@H]1O)C)(C)C
Title of publication	Versatile Construction of 6-Substituted cis-2,8-Dioxabicyclo[3.3.0]octan-3-ones: Short Enantioselective Total Syntheses of Cheloviolenes A and B and Dendrillolide C.
Authors of publication	Slutskyy, Yuriy; Jamison, Christopher R.; Zhao, Peng; Lee, Juyeol; Rhee, Young Ho; Overman, Larry E.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	21
Pages of publication	7192 - 7195
a	6.5876 ± 0.0005 Å
b	11.5796 ± 0.0009 Å
c	23.9814 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1829.3 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0343
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4126189.cif
197311	2017-06-04	cif/ Adding structures of 4126189 via cif-deposit CGI script.	4126189.cif