Information card for entry 1545202

Structure parameters

• Formula: C18 H20 O8
• Calculated formula: C18 H20 O8
• SMILES: O(C(=O)c1ccccc1)C[C@@]1(O)[C@@H](OC(=O)C)C=C[C@H](OC(=O)C)[C@H]1O
• 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: 7.46453 ± 0.00007 Å
• b: 14.64416 ± 0.00012 Å
• c: 8.31421 ± 0.00009 Å
• α: 90°
• β: 109.825 ± 0.0011°
• γ: 90°
• Cell volume: 854.979 ± 0.015 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 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: 0.0273
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No