Crystallography Open Database

Information card for entry 1513375

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Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	O(c1cc2c(C=C[C@@H]3C([C@H](O)CC[C@@]23C)(C)C)cc1C)C.OC
Title of publication	Anti-Hepatitis C Virus Dinorditerpenes from the Roots of Flueggea virosa.
Authors of publication	Chao, Chih-Hua; Cheng, Ju-Chien; Shen, De-Yang; Wu, Tian-Shung
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	1
Pages of publication	22 - 28
a	8.1278 ± 0.0002 Å
b	6.9825 ± 0.0002 Å
c	16.1268 ± 0.0004 Å
α	90°
β	92.741 ± 0.002°
γ	90°
Cell volume	914.19 ± 0.04 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	0.0371
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513375.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513375.cif
104250	2014-03-10	cif/ Adding structures of 1513375 via cif-deposit CGI script.	1513375.cif