Crystallography Open Database

Information card for entry 4128312

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Structure parameters

Formula	C21 H32 O4
Calculated formula	C21 H32 O4
SMILES	O[C@]12[C@@H](CC[C@@H]3[C@H]1C(=O)C(=C[C@H]2[C@@H](C(C)C)CC[C@H]3C)C(=O)OC)C
Title of publication	Asymmetric Total Synthesis of (-)-Vinigrol.
Authors of publication	Min, Long; Lin, Xiaohong; Li, Chuang-Chuang
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	15773 - 15778
a	9.1839 ± 0.0004 Å
b	10.4178 ± 0.0005 Å
c	19.8431 ± 0.0008 Å
α	90°
β	99.184 ± 0.001°
γ	90°
Cell volume	1874.17 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0721
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4128312.cif
221435	2019-11-03	cif/ Adding structures of 4128312 via cif-deposit CGI script.	4128312.cif