Information card for entry 2226097

Structure parameters

• Chemical name: 2-(2-Nitroanilino)-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>b</i>]thiophene- 3-carbonitrile
• Formula: C16 H15 N3 O2 S
• Calculated formula: C16 H15 N3 O2 S
• SMILES: s1c(Nc2c(N(=O)=O)cccc2)c(c2CCCCCc12)C#N
• Title of publication: 2-(2-Nitroanilino)-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>b</i>]thiophene-3-carbonitrile
• Authors of publication: do Lima, Maria; Mendonça Junior, Francisco J. B.; 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: 6
• Pages of publication: o1350 - o1351
• a: 7.0273 ± 0.0003 Å
• b: 14.4569 ± 0.0006 Å
• c: 14.8867 ± 0.0007 Å
• α: 90°
• β: 97.571 ± 0.002°
• γ: 90°
• Cell volume: 1499.2 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes