Information card for entry 2016799

Structure parameters

• Chemical name: 9-Benzoyl-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8-octahydroxanthene-1,8-dione
• Formula: C24 H26 O4
• Calculated formula: C24 H26 O4
• SMILES: O1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(CC2=O)(C)C)C(=O)c1ccccc1
• Title of publication: 9-Benzoyl-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8-octahydroxanthene-1,8-dione: molecular conformation and supramolecular aggregation in xanthenediones
• Authors of publication: Cruz, Silvia; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o554 - o557
• a: 11.6394 ± 0.0015 Å
• b: 11.5736 ± 0.0015 Å
• c: 30.782 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4146.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1215
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes