Information card for entry 2217635

Structure parameters

• Chemical name: 2-{1-(Methylsulfanyl)naphtho[2,1-b]furan-2-yl}acetic acid
• Formula: C15 H12 O3 S
• Calculated formula: C15 H12 O3 S
• SMILES: S(c1c2c3ccccc3ccc2oc1CC(=O)O)C
• Title of publication: 2-[1-(Methylsulfanyl)naphtho[2,1-<i>b</i>]furan-2-yl]acetic acid
• 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: 2
• Pages of publication: o453 - o453
• a: 4.989 ± 0.002 Å
• b: 14.265 ± 0.005 Å
• c: 18.344 ± 0.007 Å
• α: 90°
• β: 90.18 ± 0.02°
• γ: 90°
• Cell volume: 1305.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.3226
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes