Crystallography Open Database

Information card for entry 4133797

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Structure parameters

Formula	C29 H39 F O5
Calculated formula	C29 H39 F O5
SMILES	Fc1ccc(cc1)COC[C@@H](C)/C=C(/C)CC[C@@]1(O)[C@H]([C@H](O)C#C)CC[C@@H]2[C@@H](C1)C(=O)OC2(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	10.791 ± 0.0003 Å
b	20.3109 ± 0.0008 Å
c	26.9659 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5910.2 ± 0.3 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	4
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	0.1077
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4133797.cif
245280	2019-12-18	cif/ Adding structures of 4133797 via cif-deposit CGI script.	4133797.cif