Crystallography Open Database

Information card for entry 1559266

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Structure parameters

Formula	C20 H28 O9
Calculated formula	C20 H28 O9
SMILES	[C@]12([C@H](O)[C@@H]3OC(=O)[C@@H]([C@@H]3C(C)C)[C@]1(O)[C@H]1O[C@H]1[C@]12OC(=O)[C@](O)(C1)[C@@H](OC)C)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	6.9381 ± 0.0001 Å
b	12.35 ± 0.0003 Å
c	23.4283 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2007.47 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0398
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1559266.cif
258715	2020-11-04	cif/ Updating files of 1559261, 1559262, 1559263, 1559264, 1559265, 1559266, 1559267 Original log message: Adding full bibliography for 1559261--1559267.cif.	1559266.cif
257183	2020-10-06	cif/ Adding structures of 1559266 via cif-deposit CGI script.	1559266.cif