Information card for entry 2236555

Structure parameters

• Chemical name: 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Formula: C10 H12 N2 S
• Calculated formula: C10 H12 N2 S
• Title of publication: 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Authors of publication: Khan, Ashraf Y.; Fathima, Nikhath; Kalashetti, Mallikarjun B.; Begum, Noor Shahina; Khazi, I. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3025
• a: 9.6771 ± 0.0002 Å
• b: 7.6364 ± 0.0002 Å
• c: 13.8156 ± 0.0003 Å
• α: 90°
• β: 100.221 ± 0.002°
• γ: 90°
• Cell volume: 1004.75 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes