Crystallography Open Database

Information card for entry 1548542

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Structure parameters

Formula	C23 H38 O8
Calculated formula	C23 H38 O8
SMILES	[C@@H]12[C@H]([C@@H](C([C@]1([C@@H](C[C@]13C(=C2C)CC[C@H]([C@H]1O)[C@](C3)(C)O)OC(=O)C)O)(C)C)O)OC.O
Title of publication	Anti-inflammatory Grayanane Diterpenoids from the Leaves of Rhododendron molle
Authors of publication	Zhou, Junfei; Liu, Tingting; Zhang, Hanqi; Zheng, Guijuan; Qiu, Yue; Deng, Mengyi; Zhang, Chun; Yao, Guangmin
Journal of publication	Journal of Natural Products
Year of publication	2017
a	8.6611 ± 0.0009 Å
b	13.5236 ± 0.0013 Å
c	18.6939 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2189.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0441
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 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.	1548542.cif
204494	2017-12-23	cif/ Adding structures of 1548542 via cif-deposit CGI script.	1548542.cif