Information card for entry 1558928

Structure parameters

• Formula: C11 H18 O7
• Calculated formula: C11 H18 O7
• SMILES: O=C(O)[C@H]1[C@@H]([C@@H](CO)C(=O)OC)[C@H](O)C[C@@]1(O)C
• Title of publication: Secoiridoids and Iridoids from <i>Morinda asteroscepa</i>.
• Authors of publication: Zandi, Linda; Makungu, Marco; Munissi, Joan J. E.; Duffy, Sandra; Puttreddy, Rakesh; von der Heiden, Daniel; Rissanen, Kari; Avery, Vicky M.; Nyandoro, Stephen S.; Erdélyi, Máté
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 7.39944 ± 0.00005 Å
• b: 11.11572 ± 0.00008 Å
• c: 15.42283 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1268.53 ± 0.015 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 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: 0.0299
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No