Crystallography Open Database

Information card for entry 1559265

Preview

Coordinates	1559265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 O9
Calculated formula	C29 H42 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	7.9046 ± 0.0003 Å
b	10.2052 ± 0.0004 Å
c	17.7713 ± 0.0013 Å
α	96.518 ± 0.007°
β	91.665 ± 0.007°
γ	90.773 ± 0.006°
Cell volume	1423.5 ± 0.13 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0599
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1559265.cif
257182	2020-10-06	cif/ Adding structures of 1559265 via cif-deposit CGI script.	1559265.cif