Information card for entry 2243447

Structure parameters

• Chemical name: 5-Bromo-6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one chloroform monosolvate
• Formula: C13 H12 Br Cl3 O4
• Calculated formula: C13 H12 Br Cl3 O4
• Title of publication: Crystal structures and Hirshfeld surface analyses of 6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one and 5-bromo-6,8-dimethoxy-3-methyl-1<i>H</i>-isochromen-1-one chloroform monosolvate
• Authors of publication: Tiouabi, Mustapha; Tabacchi, Raphaël; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1107 - 1112
• a: 11.7655 ± 0.0009 Å
• b: 20.464 ± 0.0017 Å
• c: 6.7332 ± 0.0005 Å
• α: 90°
• β: 90.161 ± 0.009°
• γ: 90°
• Cell volume: 1621.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes