Crystallography Open Database

Information card for entry 4133798

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Structure parameters

Formula	C20 H26 O5
Calculated formula	C20 H26 O5
SMILES	O=C1OC([C@@H]2[C@@H]1C[C@]1(OC(=O)O[C@H]([C@H]1CC2)C#C)CCC(=C)C)(C)C.O=C1OC([C@H]2[C@H]1C[C@@]1(OC(=O)O[C@@H]([C@@H]1CC2)C#C)CCC(=C)C)(C)C
Title of publication	Asymmetric Total Synthesis of Pre-schisanartanin C.
Authors of publication	Jiang, Yan-Long; Yu, Hai-Xin; Li, Yong; Qu, Pei; Han, Yi-Xin; Chen, Jia-Hua; Yang, Zhen
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	7.145 ± 0.0002 Å
b	11.7309 ± 0.0003 Å
c	12.9688 ± 0.0004 Å
α	91.043 ± 0.003°
β	100.782 ± 0.003°
γ	100.374 ± 0.003°
Cell volume	1048.85 ± 0.05 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	4133798.cif
245281	2019-12-18	cif/ Adding structures of 4133798 via cif-deposit CGI script.	4133798.cif