Crystallography Open Database

Information card for entry 1553289

Preview

Coordinates	1553289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 O2.5
Calculated formula	C15 H27 O2.5
SMILES	C1(C[C@@H]2CC[C@]3([C@H]2[C@@](CC[C@@H]3O)(C)O1)C)(C)C.O
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	6.242 ± 0.0006 Å
b	16.329 ± 0.0015 Å
c	28.076 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2861.7 ± 0.5 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	0.0425
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1553289.cif
234059	2019-11-23	cif/ Adding structures of 1553289 via cif-deposit CGI script.	1553289.cif