Information card for entry 2009175

Structure parameters

• Chemical name: 1,3-Dihydrobenzo[c]thiophene-1-carboxylic Acid
• Formula: C9 H8 O2 S
• Calculated formula: C9 H8 O2 S
• SMILES: S1Cc2ccccc2C1C(=O)O
• Title of publication: 1,3-Dihydrobenzo[<i>c</i>]thiophene-1-carboxylic acid
• Authors of publication: Kresge, A. J.; Lough, Alan J.; Popik, V. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: IUC9900139
• a: 27.22 ± 0.003 Å
• b: 4.1574 ± 0.0006 Å
• c: 17.2303 ± 0.0014 Å
• α: 90°
• β: 123.817 ± 0.006°
• γ: 90°
• Cell volume: 1620 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes