Information card for entry 2239302

Structure parameters

• Chemical name: [2-(Benzylideneamino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl](phenyl)methanone
• Formula: C22 H19 N O S
• Calculated formula: C22 H19 N O S
• SMILES: O=C(c1c(/N=C/c2ccccc2)sc2c1CCCC2)c1ccccc1
• Title of publication: [2-(Benzylideneamino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl](phenyl)methanone
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Byrappa, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o507 - o508
• a: 8.7876 ± 0.00016 Å
• b: 14.0091 ± 0.0003 Å
• c: 14.412 ± 0.0002 Å
• α: 90°
• β: 94.8913 ± 0.0017°
• γ: 90°
• Cell volume: 1767.75 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes