Information card for entry 2238185

Structure parameters

• Chemical name: 7-Bromo-2-(4-methylphenyl)-1-(methylsulfinyl)naphtho[2,1-<i>b</i>]furan
• Formula: C20 H15 Br O2 S
• Calculated formula: C20 H15 Br O2 S
• SMILES: Brc1ccc2c3c(S(=O)C)c(oc3ccc2c1)c1ccc(cc1)C
• Title of publication: 7-Bromo-2-(4-methylphenyl)-1-(methylsulfinyl)naphtho[2,1-<i>b</i>]furan
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1148
• a: 6.2198 ± 0.0011 Å
• b: 23.234 ± 0.004 Å
• c: 11.344 ± 0.002 Å
• α: 90°
• β: 94.733 ± 0.012°
• γ: 90°
• Cell volume: 1633.7 ± 0.5 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: 0.0611
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes