Information card for entry 2231134

Structure parameters

• Chemical name: 2-[(1,3-Benzodioxol-5-ylmethylidene)amino]-4,5,6,7-tetrahydro-1- benzothiophene-3-carbonitrile
• Formula: C17 H14 N2 O2 S
• Calculated formula: C17 H14 N2 O2 S
• SMILES: s1c(/N=C/c2cc3OCOc3cc2)c(c2c1CCCC2)C#N
• Title of publication: 2-[(1,3-Benzodioxol-5-ylmethylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2162
• a: 10.945 ± 0.0003 Å
• b: 10.9895 ± 0.0003 Å
• c: 13.5749 ± 0.0003 Å
• α: 99.409 ± 0.001°
• β: 109.707 ± 0.001°
• γ: 92.854 ± 0.001°
• Cell volume: 1506.77 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes