Crystallography Open Database

Information card for entry 1548537

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Structure parameters

Formula	C23 H34 O6
Calculated formula	C23 H34 O6
SMILES	O([C@H]1[C@]23O[C@]4([C@@H]([C@@H]3[C@@H](OC)[C@H](O)C2(C)C)C)[C@@]2(C=C([C@@H]([C@H]2O)CC4)C)C1)C(=O)C
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	9.8181 ± 0.0001 Å
b	16.3996 ± 0.0002 Å
c	13.9736 ± 0.0002 Å
α	90°
β	107.009 ± 0.001°
γ	90°
Cell volume	2151.52 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0379
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
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.	1548537.cif
204489	2017-12-23	cif/ Adding structures of 1548537 via cif-deposit CGI script.	1548537.cif