Crystallography Open Database

Information card for entry 4131602

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Structure parameters

Formula	C20 H26 O4
Calculated formula	C20 H26 O4
SMILES	O1C(=O)[C@H]2[C@@H]3C(=O)C=C(C)CC[C@@H]3[C@]3(C(=O)C[C@@H](C(C)C)[C@@H]1[C@@H]23)C
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	9.40913 ± 0.00014 Å
b	5.77298 ± 0.00008 Å
c	15.8083 ± 0.0002 Å
α	90°
β	95.2361 ± 0.0015°
γ	90°
Cell volume	855.1 ± 0.02 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	0.03
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4131602.cif
241780	2019-11-25	cif/ Adding structures of 4131602 via cif-deposit CGI script.	4131602.cif