Information card for entry 2210095

Structure parameters

• Chemical name: 2-Methyl-1-(methylsulfinyl)naphtho[2,1-b]furan
• Formula: C14 H12 O2 S
• Calculated formula: C14 H12 O2 S
• SMILES: S(=O)(c1c2c3ccccc3ccc2oc1C)C
• Title of publication: 2-Methyl-1-(methylsulfinyl)naphtho[2,1-<i>b</i>]furan
• 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: 9
• Pages of publication: o3881 - o3882
• a: 8.3158 ± 0.0007 Å
• b: 13.798 ± 0.001 Å
• c: 10.3969 ± 0.0008 Å
• α: 90°
• β: 106.389 ± 0.001°
• γ: 90°
• Cell volume: 1144.48 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes