Crystallography Open Database

Information card for entry 7228395

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Structure parameters

Formula	C19 H30 O6
Calculated formula	C19 H30 O6
SMILES	O([C@@H]1[C@]23O[C@H]4[C@H]([C@@H](OC)[C@H](OC)[C@H]4[C@](O)(C1)C)[C@H]2CC3(C)C)C(=O)C
Title of publication	Highly oxygenated caryophyllene-type and drimane-type sesquiterpenes from Pestalotiopsis adusta, an endophytic fungus of Sinopodophyllum hexandrum
Authors of publication	Xiao, Jian; Lin, Libin; Hu, Jiayao; Jiao, Furong; Duan, Dongzhu; Zhang, Qiang; Tang, Haoyu; Gao, Jinming; Wang, Le; Wang, Xiaoling
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	46
Pages of publication	29071
a	5.8418 ± 0.0013 Å
b	18.7 ± 0.004 Å
c	8.993 ± 0.0015 Å
α	90°
β	92.986 ± 0.018°
γ	90°
Cell volume	981.1 ± 0.3 Å³
Cell temperature	296.71 ± 0.1 K
Ambient diffraction temperature	296.71 ± 0.1 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	0.118
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
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.	7228395.cif
197560	2017-06-06	cif/ Adding structures of 7228395, 7228396 via cif-deposit CGI script.	7228395.cif