Information card for entry 2218176

Structure parameters

• Chemical name: 7-Bromo-2-methyl-1-(phenylsulfonyl)naphtho[2,1-<i>b</i>]furan
• Formula: C19 H13 Br O3 S
• Calculated formula: C19 H13 Br O3 S
• SMILES: Brc1ccc2c3c(S(=O)(=O)c4ccccc4)c(oc3ccc2c1)C
• Title of publication: 7-Bromo-2-methyl-1-(phenylsulfonyl)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: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o944
• a: 7.8583 ± 0.0007 Å
• b: 8.0025 ± 0.0007 Å
• c: 13.278 ± 0.001 Å
• α: 107.429 ± 0.001°
• β: 93.678 ± 0.001°
• γ: 90.417 ± 0.002°
• Cell volume: 794.72 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes