Information card for entry 1553366

Structure parameters

• Common name: baillonic acid
• Chemical name: 3,8-dimethoxy-1-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
• Formula: C17 H14 O7
• Calculated formula: C17 H14 O7
• SMILES: O1c2c(c(cc(OC)c2)C)C(=O)Oc2cc(OC)cc(c12)C(=O)O
• Title of publication: Natural Inhibitors of the RhoA-p115 Complex from the Bark of Meiogyne baillonii.
• Authors of publication: Olivon, Florent; Nothias, Louis-Félix; Dumontet, Vincent; Retailleau, Pascal; Berger, Sylvie; Ferry, Gilles; Cohen, William; Pfeiffer, Bruno; Boutin, Jean A.; Scalbert, Elisabeth; Roussi, Fanny; Litaudon, Marc
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 1610 - 1618
• a: 9.176 ± 0.007 Å
• b: 8.194 ± 0.002 Å
• c: 19.269 ± 0.002 Å
• α: 90°
• β: 93.524 ± 0.014°
• γ: 90°
• Cell volume: 1446.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No