Information card for entry 2208770

Structure parameters

• Chemical name: 5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
• Formula: C14 H10 Br F O
• Calculated formula: C14 H10 Br F O
• SMILES: c1cc(ccc1C1c2ccc(cc2CO1)Br)F
• Title of publication: 5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
• Authors of publication: Harrison, William T. A.; Gaonkar, S. L.; Anilkumar, H. G.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1534 - o1535
• a: 6.056 ± 0.0003 Å
• b: 7.8659 ± 0.0004 Å
• c: 24.2289 ± 0.0014 Å
• α: 90°
• β: 92.542 ± 0.003°
• γ: 90°
• Cell volume: 1153.03 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes