Crystallography Open Database

Information card for entry 1559263

Preview

Coordinates	1559263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O6
Calculated formula	C15 H18 O6
SMILES	O[C@H]1[C@@]2([C@](O)([C@@H]3[C@@H]([C@H]1OC3=O)C(=C)C)[C@H]1O[C@H]1[C@]12OC1)C
Title of publication	Isolation of Picrotoxanes from <i>Austrobuxus carunculatus</i> Using Taxonomy-Based Molecular Networking.
Authors of publication	Olivon, Florent; Retailleau, Pascal; Desrat, Sandy; Touboul, David; Roussi, Fanny; Apel, Cécile; Litaudon, Marc
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	10
Pages of publication	3069 - 3079
a	6.9816 ± 0.0002 Å
b	7.0672 ± 0.0016 Å
c	7.8911 ± 0.0018 Å
α	81.9415 ± 0.0019°
β	73.77 ± 0.002°
γ	62.844 ± 0.003°
Cell volume	332.59 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
258715 (current)	2020-11-04	cif/ Updating files of 1559261, 1559262, 1559263, 1559264, 1559265, 1559266, 1559267 Original log message: Adding full bibliography for 1559261--1559267.cif.	1559263.cif
257180	2020-10-06	cif/ Adding structures of 1559263 via cif-deposit CGI script.	1559263.cif