Information card for entry 2013472

Structure parameters

• Chemical name: 3,7-dibromo-2-hydroxy-6-isopropyl-2,4,6-cycloheptatrien-1-one
• Formula: C10 H10 Br2 O2
• Calculated formula: C10 H10 Br2 O2
• SMILES: Brc1c(C(C)C)ccc(Br)c(O)c1=O
• Title of publication: 3,7-Dibromohinokitiol: a redetermination
• Authors of publication: Steyl, Gideon; Roodt, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o525 - o527
• a: 11.138 ± 0.002 Å
• b: 13.57 ± 0.003 Å
• c: 14.57 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2202.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.07
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes