Crystallography Open Database

Information card for entry 1555339

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Structure parameters

Formula	C22 H28 O3
Calculated formula	C22 H28 O3
SMILES	O1c2c([C@H]3[C@H]4[C@@]1(CC[C@H]4[C@]3(CC(=O)C=C(C)C)C)C)c(O)cc(c2)C
Title of publication	Two Enantiomeric Pairs of Meroterpenoids from Rhododendron capitatum.
Authors of publication	Liao, Hai-Bing; Lei, Chun; Gao, Li-Xin; Li, Jing-Ya; Li, Jia; Hou, Ai-Jun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	5040 - 5043
a	11.3754 ± 0.0001 Å
b	11.9359 ± 0.0001 Å
c	14.185 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1925.98 ± 0.03 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0363
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1555339.cif
238511	2019-11-24	cif/ Adding structures of 1555339 via cif-deposit CGI script.	1555339.cif