Information card for entry 2212554

Structure parameters

• Chemical name: 3,5-dihydroxy-2-isobutyryl-4,6,6-tris(3-methyl-but-2-enyl)cyclohexa-2,4- dienone
• Formula: C25 H36 O4
• Calculated formula: C25 H36 O4
• SMILES: OC1=C(C(=O)C(C(=C1CC=C(C)C)O)(CC=C(C)C)CC=C(C)C)C(=O)C(C)C
• Title of publication: Colupulone
• Authors of publication: Archer, Roland Peter; Tyrrell, Elizabeth; Singh, Kuldip
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1511 - o1512
• a: 20.331 ± 0.003 Å
• b: 10.919 ± 0.0018 Å
• c: 21.327 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4734.5 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes