Information card for entry 1520219

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 ų
• 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 Fobs: No