Information card for entry 2228035

Structure parameters

• Chemical name: 2-(2-Nitroanilino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carbonitrile
• Formula: C15 H13 N3 O2 S
• Calculated formula: C15 H13 N3 O2 S
• SMILES: c1(c(c2CCCCc2s1)C#N)Nc1ccccc1N(=O)=O
• Title of publication: 2-(2-Nitroanilino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carbonitrile
• Authors of publication: Mendonça Junior, Francisco J.B.; do Lima, Maria; Galdino, Suely L.; Pitta, Ivan R.; de Simone, Carlos A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2543
• a: 13.2764 ± 0.0004 Å
• b: 13.4447 ± 0.0007 Å
• c: 8.2237 ± 0.0004 Å
• α: 90°
• β: 106.794 ± 0.002°
• γ: 90°
• Cell volume: 1405.3 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes