Crystallography Open Database

Information card for entry 4131603

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Structure parameters

Formula	C18 H24 O4
Calculated formula	C18 H24 O4
SMILES	O1C(=O)[C@H]2[C@H]([C@@H]([C@]3(C(=O)C[C@H]([C@@H]1[C@@H]23)C(C)C)C)/C=C/C)C=O
Title of publication	Enantioselective Total Synthesis of (-)-Pavidolide B.
Authors of publication	Zhang, Peng-Peng; Yan, Zhi-Ming; Li, Yuan-He; Gong, Jian-Xian; Yang, Zhen
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	40
Pages of publication	13989 - 13992
a	11.5612 ± 0.0002 Å
b	6.2572 ± 0.0001 Å
c	11.9279 ± 0.0002 Å
α	90°
β	108.933 ± 0.002°
γ	90°
Cell volume	816.19 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4131603.cif
241781	2019-11-25	cif/ Adding structures of 4131603 via cif-deposit CGI script.	4131603.cif