Crystallography Open Database

Information card for entry 1553288

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Structure parameters

Formula	C15 H22 O2
Calculated formula	C15 H22 O2
SMILES	C1(=O)C[C@H]([C@@]2(C[C@]3(CCC2=C1)C(C)(C)O3)C)C
Title of publication	Vetiverianines A, B, and C: Sesquiterpenoids from Vetiveria zizanioides Roots.
Authors of publication	Matsuo, Yukiko; Maeda, Saori; Ohba, Chika; Fukaya, Haruhiko; Mimaki, Yoshihiro
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	9
Pages of publication	2175 - 2180
a	5.8324 ± 0.0007 Å
b	12.9306 ± 0.0014 Å
c	17.55 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1323.6 ± 0.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0325
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	1553288.cif
234058	2019-11-23	cif/ Adding structures of 1553288 via cif-deposit CGI script.	1553288.cif