Crystallography Open Database

Information card for entry 1548541

Preview

Structure parameters

Formula	C22 H34 O8
Calculated formula	C22 H34 O8
SMILES	[C@@H]12[C@H]3[C@@H](C([C@]1([C@@H](C[C@]14[C@H]([C@@]2(C)O)[C@@H]2C[C@H]([C@H]1O)[C@@](C4)(C)O2)OC(=O)C)O)(C)C)O3.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	12.5466 ± 0.0006 Å
b	6.2439 ± 0.0003 Å
c	13.9222 ± 0.0006 Å
α	90°
β	101.124 ± 0.002°
γ	90°
Cell volume	1070.17 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0322
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1548541.cif
204493	2017-12-23	cif/ Adding structures of 1548541 via cif-deposit CGI script.	1548541.cif