Information card for entry 7157793

Structure parameters

• Formula: C35 H46 O13
• Calculated formula: C35 H46 O13
• SMILES: O=C1[C@]2(O)[C@@H](OC(=O)C(C)C)C([C@H](CC(=O)OC)[C@]1([C@@H]1[C@@]3(OC(=O)C)[C@@H]([C@@](CC1)([C@@H](OC(=O)C)c1cocc1)C)CC(=O)O[C@H]23)C)(C)C
• Title of publication: Carapanins A–C: new limonoids from andiroba (Carapa guianensis) fruit oil
• Authors of publication: Kikuchi, Takashi; Akita, Keiko; Koike, Hiroki; In, Yasuko; Yamada, Takeshi; Tanaka, Reiko
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 9268 - 9274
• a: 11.0913 ± 0.0001 Å
• b: 11.0913 ± 0.0001 Å
• c: 92.9928 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9907.06 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No