Information card for entry 2007033

Structure parameters

• Chemical name: 2,3-Dihydro-8-hydroxy-5,7-dimethoxy-3,3,6-tribromo-2-phenyl-4H-1-benzopyran- 4-one
• Formula: C17 H13 Br3 O5
• Calculated formula: C17 H13 Br3 O5
• SMILES: BrC1(Br)C(Oc2c(c(c(Br)c(c2C1=O)OC)OC)O)c1ccccc1
• Title of publication: 2,3-Dihydro-8-hydroxy-5,7-dimethoxy-2-phenyl-4<i>H</i>-1-benzopyran-4-one and 3,3,6-Tribromo-2,3-dihydro-8-hydroxy-5,7-dimethoxy-2-phenyl-4<i>H</i>-1-benzopyran-4-one
• Authors of publication: Kan Chantrapromma; Vatcharee Seechamnanturakit; Chaveng Pakawatchai; Suchada Chantrapromma; Kandasamy Chinnakali; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: IUC9800001
• a: 8.945 ± 0.003 Å
• b: 8.664 ± 0.002 Å
• c: 47.029 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3644.7 ± 1.6 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: 0.2065
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections: 0.2357
• Weighted residual factors for significantly intense reflections: 0.1958
• Goodness-of-fit parameter for all reflections: 0.833
• Goodness-of-fit parameter for significantly intense reflections: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No