Crystallography Open Database

Information card for entry 4133799

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Structure parameters

Formula	C29 H40 O9
Calculated formula	C29 H40 O9
SMILES	O1C(=O)C(=C[C@H]1[C@@H](O)[C@@H](C)[C@@H]1[C@H]2[C@]1(C)CC[C@@]1(O)[C@H](C(=O)[C@@H]2O)CC[C@@H]2[C@]3(OC(=O)C[C@H]3OC2(C)C)C1)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	9.3439 ± 0.0002 Å
b	11.9039 ± 0.0003 Å
c	23.5267 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2616.85 ± 0.11 Å³
Cell temperature	179.97 ± 0.14 K
Ambient diffraction temperature	179.97 ± 0.14 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	0.046
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	4133799.cif
245282	2019-12-18	cif/ Adding structures of 4133799 via cif-deposit CGI script.	4133799.cif