Crystallography Open Database

Information card for entry 1552690

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Structure parameters

Formula	C20 H32 O6
Calculated formula	C20 H32 O6
SMILES	O[C@@H]1[C@@H]2[C@@](O)(C([C@H]1O)(C)C)[C@H](O)C[C@]13C(=C2C)CC[C@](O)(C1)[C@](O)(C3)C
Title of publication	Grayanane Diterpenoids from the Leaves of <i>Rhododendron auriculatum</i> and Their Analgesic Activities.
Authors of publication	Sun, Na; Zheng, Guijuan; He, Meijun; Feng, Yuanyuan; Liu, Junjun; Wang, Meicheng; Zhang, Hanqi; Zhou, Junfei; Yao, Guangmin
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	7
Pages of publication	1849 - 1860
a	7.0243 ± 0.0002 Å
b	10.7505 ± 0.0003 Å
c	24.3048 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1835.37 ± 0.09 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	0.0425
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552690.cif
222215	2019-11-04	cif/ Adding structures of 1552690 via cif-deposit CGI script.	1552690.cif