Information card for entry 2212627

Structure parameters

• Common name: Guttiferone A
• Chemical name: (1R,5R,7R,8S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3- methyl-2-butenyl)-8-(4-methyl-3-pentenyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• Formula: C38 H50 O6
• Calculated formula: C38 H50 O6
• SMILES: Oc1ccc(cc1O)[C@@H](O)[C@H]1C(=O)[C@@]2(C(=O)[C@@](C1=O)(CC=C(C)C)[C@@]([C@@H](C2)CC=C(C)C)(C)CCC=C(C)C)CC=C(C)C
• Title of publication: (1<i>R</i>*,5<i>R</i>*,7<i>R</i>*,8<i>S</i>*)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methyl-2-butenyl)-8-(4-methyl-3-pentenyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• Authors of publication: Ndjakou Lenta, Bruno; Diderot Tchamo Noungoue; Krishna Prasad Devkota; Patrice Aime Fokou; Silvere Ngouela; Etienne Tsamo; Norbert Sewald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1282 - o1284
• a: 8.786 ± 0.001 Å
• b: 11.449 ± 0.001 Å
• c: 34.306 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3450.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes