Crystallography Open Database

Information card for entry 1559261

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Structure parameters

Formula	C19 H22 O7
Calculated formula	C19 H22 O7
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(=C/C)C1)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	14.6657 ± 0.0004 Å
b	9.2134 ± 0.0003 Å
c	27.2283 ± 0.0019 Å
α	90°
β	105.599 ± 0.007°
γ	90°
Cell volume	3543.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	1559261.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.	1559261.cif
257178	2020-10-06	cif/ Adding structures of 1559261 via cif-deposit CGI script.	1559261.cif