Crystallography Open Database

Information card for entry 1520219

1520218 << 1520219 >> 1520220

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Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	C1CCC([C@@H]2CCC(=C)[C@@H]([C@@]12C)C[C@H](C1=CC(=O)O[C@@H]1O)O)(C)C
Title of publication	Antibacterial Labdane Diterpenoids from Vitex vestita.
Authors of publication	Corlay, Nina; Lecsö-Bornet, Marylin; Leborgne, Erell; Blanchard, Florent; Cachet, Xavier; Bignon, Jérôme; Roussi, Fanny; Butel, Marie-Jose; Awang, Khalijah; Litaudon, Marc
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	6
Pages of publication	1348 - 1356
a	7.4701 ± 0.0009 Å
b	9.9307 ± 0.0015 Å
c	24.744 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1835.6 ± 0.5 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	0.1544
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1988
Weighted residual factors for all reflections included in the refinement	0.2467
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520219.cif
154672	2015-09-06	cif/ Updating files of 1520219 Original log message: Adding full bibliography for 1520219.cif.	1520219.cif
137739	2015-06-04	cif/ Adding structures of 1520219 via cif-deposit CGI script.	1520219.cif