Information card for entry 1544922

Structure parameters

• Formula: C16 H14 O6
• Calculated formula: C16 H14 O6
• SMILES: O=C1OC(=C\[C@@H](OC(=O)C)COC(=O)c2ccccc2)/C=C1
• Title of publication: Polyoxygenated Cyclohexenes and Other Constituents of Cleistochlamys kirkii Leaves.
• Authors of publication: Nyandoro, Stephen S.; Munissi, Joan J. E.; Gruhonjic, Amra; Duffy, Sandra; Pan, Fangfang; Puttreddy, Rakesh; Holleran, John P.; Fitzpatrick, Paul A.; Pelletier, Jerry; Avery, Vicky M.; Rissanen, Kari; Erdélyi, Máté
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 114 - 125
• a: 7.1535 ± 0.0009 Å
• b: 11.5439 ± 0.001 Å
• c: 9.2553 ± 0.0012 Å
• α: 90°
• β: 110.398 ± 0.014°
• γ: 90°
• Cell volume: 716.37 ± 0.16 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.0229
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No