Crystallography Open Database

Information card for entry 1559262

Preview

Coordinates	1559262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 O9
Calculated formula	C33 H50 O9
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	8.0071 ± 0.0003 Å
b	10.1293 ± 0.0004 Å
c	20.8919 ± 0.0009 Å
α	84.188 ± 0.004°
β	80.126 ± 0.004°
γ	89.579 ± 0.003°
Cell volume	1660.7 ± 0.12 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	0.0997
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1559262.cif
257179	2020-10-06	cif/ Adding structures of 1559262 via cif-deposit CGI script.	1559262.cif