Crystallography Open Database

Information card for entry 4133800

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Structure parameters

Formula	C24 H36 O7
Calculated formula	C24 H36 O7
SMILES	O[C@]12CC[C@]3([C@@H](C(OC(=O)C)=C[C@@H]1CC[C@@H]1[C@](O)(C2)C(=O)OC1(C)C)[C@H]3[C@@H](CO)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	8.17331 ± 0.00019 Å
b	10.2803 ± 0.0002 Å
c	13.2668 ± 0.0003 Å
α	90°
β	96.454 ± 0.002°
γ	90°
Cell volume	1107.67 ± 0.04 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 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	0.0544
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4133800.cif
245284	2019-12-18	cif/ Adding structures of 4133800 via cif-deposit CGI script.	4133800.cif