Crystallography Open Database

Information card for entry 1548733

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Structure parameters

Formula	C32 H37 N O12
Calculated formula	C32 H37 N O12
SMILES	O(C(=O)C)C[C@@]12[C@@]3(OC([C@@H]([C@H]3OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)c1cnccc1)(C)C)[C@H](C)CC[C@@H]2OC(=O)c1ccoc1
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	10.527 ± 0.0015 Å
b	9.3108 ± 0.0005 Å
c	15.753 ± 0.002 Å
α	90°
β	102.012 ± 0.013°
γ	90°
Cell volume	1510.2 ± 0.3 Å³
Cell temperature	106.4 K
Ambient diffraction temperature	106.4 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1548733.cif
205459	2018-01-23	cif/ Adding structures of 1548733 via cif-deposit CGI script.	1548733.cif