Crystallography Open Database

Information card for entry 7228396

Preview

Coordinates	7228396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 O5
Calculated formula	C18 H26 O5
SMILES	O1[C@]23[C@@H]([C@H]4[C@H]5O[C@@](C[C@@H]2OC(=O)C)([C@H]([C@H]5OC)[C@@H]14)C)CC3(C)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	8.1708 ± 0.0004 Å
b	18.5668 ± 0.0008 Å
c	11.4565 ± 0.0006 Å
α	90°
β	96.846 ± 0.004°
γ	90°
Cell volume	1725.62 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1279
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1655
Weighted residual factors for all reflections included in the refinement	0.221
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197560 (current)	2017-06-06	cif/ Adding structures of 7228395, 7228396 via cif-deposit CGI script.	7228396.cif