Information card for entry 7157794

Structure parameters

• Formula: C26 H32 O7
• Calculated formula: C26 H32 O7
• SMILES: O=C1C=C[C@@]([C@H](C1(C)C)CC(=O)OC)([C@@H]1C2=C([C@@](CC1)([C@@H](O)c1cocc1)C)C(=O)OC2)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: 8.0223 ± 0.0001 Å
• b: 13.6842 ± 0.0001 Å
• c: 21.6959 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2381.75 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0335
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No