Information card for entry 2232613

Structure parameters

• Chemical name: 2-Amino-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carbonitrile
• Formula: C9 H10 N2 S
• Calculated formula: C9 H10 N2 S
• SMILES: s1c2c(c(c1N)C#N)CCCC2
• Title of publication: 2-Amino-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carbonitrile
• Authors of publication: Silva, Willams L.; do Lima, Maria; Galdino, Suely L.; Pitta, Ivan R.; De Simone, Carlos A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3161
• a: 10.4274 ± 0.0003 Å
• b: 8.1487 ± 0.0003 Å
• c: 13.2342 ± 0.0004 Å
• α: 90°
• β: 126.937 ± 0.002°
• γ: 90°
• Cell volume: 898.81 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 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: 0.0579
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes