Information card for entry 2226029

Structure parameters

• Chemical name: 7-Bromo-2-(4-fluorophenyl)-1-(methylsulfinyl)naphtho[2,1-<i>b</i>]furan
• Formula: C19 H12 Br F O2 S
• Calculated formula: C19 H12 Br F O2 S
• SMILES: Fc1ccc(cc1)c1oc2c(c1S(=O)(=O)C)c1ccc(cc1cc2)Br
• Title of publication: 7-Bromo-2-(4-fluorophenyl)-1-(methylsulfinyl)naphtho[2,1-<i>b</i>]furan
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1012
• a: 6.0155 ± 0.0002 Å
• b: 22.7143 ± 0.0006 Å
• c: 11.4364 ± 0.0003 Å
• α: 90°
• β: 91.716 ± 0.001°
• γ: 90°
• Cell volume: 1561.94 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes