Crystallography Open Database

Information card for entry 1548732

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Structure parameters

Formula	C33 H38 O12
Calculated formula	C33 H38 O12
SMILES	O(C(=O)c1ccoc1)[C@H]1[C@]2([C@@]3(OC([C@@H]([C@H]3OC(=O)C)[C@H]1O)(C)C)[C@@](O)(CC[C@@H]2OC(=O)/C=C/c1ccccc1)C)COC(=O)C
Title of publication	Neuroprotective Dihydroagarofuran Sesquiterpene Derivatives from the Leaves of Tripterygium wilfordii
Authors of publication	Chen, Fang-You; Li, Chuang-Jun; Ma, Jie; Zhou, Jian; Li, Li; Zhang, Zhao; Chen, Nai-Hong; Zhang, Dong-Ming
Journal of publication	Journal of Natural Products
Year of publication	2018
a	9.6865 ± 0.0002 Å
b	11.9018 ± 0.0003 Å
c	13.746 ± 0.0004 Å
α	90°
β	104.952 ± 0.003°
γ	90°
Cell volume	1531.08 ± 0.07 Å³
Cell temperature	103.2 K
Ambient diffraction temperature	103.2 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	0.0365
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548732.cif
205458	2018-01-23	cif/ Adding structures of 1548732 via cif-deposit CGI script.	1548732.cif