Information card for entry 2205048

Structure parameters

• Chemical name: 2-[(E)-Benzylideneamino]-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1- benzothiophene-3-carboxamide
• Formula: C22 H19 F N2 O S
• Calculated formula: C22 H19 F N2 O S
• SMILES: O=C(c1c(/N=C/c2ccccc2)sc2c1CCCC2)Nc1ccccc1F
• Title of publication: 2-[(<i>E</i>)-Benzylideneamino]-<i>N</i>-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Authors of publication: Vasu; Nirmala, K. A.; Chopra, Deepak; Mohan, S.; Saravanan, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o236 - o238
• a: 8.447 ± 0.005 Å
• b: 10.821 ± 0.007 Å
• c: 11.759 ± 0.007 Å
• α: 67.224 ± 0.009°
• β: 70.794 ± 0.009°
• γ: 77.127 ± 0.009°
• Cell volume: 930.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No