Information card for entry 2017877

Structure parameters

• Chemical name: <i>N</i>-(2-Methylphenyl)-2-{(<i>Z</i>)-[(2,3,4-\ trimethoxyphenyl)methylidene]amino}-4,5,6,7-tetrahydro-\ 1-benzothiophene-3-carboxamide
• Formula: C26 H28 N2 O4 S
• Calculated formula: C26 H28 N2 O4 S
• SMILES: COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2C)CCCC3)cc(c1OC)OC
• Title of publication: <i>N</i>-(<i>X</i>-Methylphenyl)-2-{(<i>Z</i>)-[(2,3,4-trimethoxyphenyl)methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, where <i>X</i> = 2 and 3
• Authors of publication: Darshan, Govindaiah; Vasu; Chopra, Deepak; Saravanan, Janardhanan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o571 - o574
• a: 13.437 ± 0.005 Å
• b: 12.993 ± 0.005 Å
• c: 27.088 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4729 ± 3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes