Crystallography Open Database

Information card for entry 1547107

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Structure parameters

Formula	C20 H30 O5
Calculated formula	C20 H30 O5
SMILES	[C@@H]12[C@H]3[C@@H](C([C@]1([C@@H](C[C@]14[C@H]([C@@]2(C)O)CC[C@H]([C@H]1O)C(=C4)C)O)O)(C)C)O3
Title of publication	Rhodomollanol A, a Highly Oxygenated Diterpenoid with a 5/7/5/5 Tetracyclic Carbon Skeleton from the Leaves of Rhododendron molle.
Authors of publication	Zhou, Junfei; Zhan, Guanqun; Zhang, Hanqi; Zhang, Qihua; Li, Ying; Xue, Yongbo; Yao, Guangmin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3935 - 3938
a	7.805 ± 0.0003 Å
b	11.0195 ± 0.0004 Å
c	21.568 ± 0.0007 Å
α	90°
β	93.907 ± 0.001°
γ	90°
Cell volume	1850.69 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0363
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1547107.cif
200626	2017-09-12	cif/ Adding structures of 1547107 via cif-deposit CGI script.	1547107.cif