Crystallography Open Database

Information card for entry 7227178

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Structure parameters

Formula	C15 H23 O3.5
Calculated formula	C15 H23 O3.5
SMILES	O.[C@@H]12CCC(=C[C@H]1[C@@H](C[C@@H](O)C2=C)C(C)C)C(=O)O
Title of publication	New cadinane sesquiterpenoids from the basidiomycetous fungus Pholiota sp.
Authors of publication	Lin, Jie; Wang, Renlei; Xu, Guohua; Ding, Zhengfeng; Zhu, Xueshen; Liu, Xingzhong; Zou, Jian; Chen, Guodong; Li, Li; Liu, Ling
Journal of publication	RSC Adv.
Year of publication	2016
a	16.315 ± 0.003 Å
b	17.05 ± 0.003 Å
c	5.2386 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1457.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227178.cif
206958	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7227178.cif
188669	2016-11-25	cif/ Adding structures of 7227177, 7227178 via cif-deposit CGI script.	7227178.cif