Information card for entry 2210762

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran
• Formula: C16 H13 Br O S
• Calculated formula: C16 H13 Br O S
• SMILES: Brc1ccc(cc1)c1ccc2oc(c(SC)c2c1)C
• Title of publication: 5-(4-Bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Woo, Hyun Mi; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4253 - o4254
• a: 11.4244 ± 0.0008 Å
• b: 7.8195 ± 0.0005 Å
• c: 15.934 ± 0.001 Å
• α: 90°
• β: 99.441 ± 0.001°
• γ: 90°
• Cell volume: 1404.15 ± 0.16 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: 0.0367
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes