Information card for entry 2237719

Structure parameters

• Chemical name: (<i>Z</i>)-3-(3,4-Dimethoxybenzylidene)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• SMILES: C1/C(=C\c2ccc(c(c2)OC)OC)C(=O)Nc2c(cccc2)S1
• Title of publication: (<i>Z</i>)-3-(3,4-Dimethoxybenzylidene)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Bakthadoss, M.; Selvakumar, R.; Manikandan, N.; Murugavel, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o562 - o563
• a: 7.0249 ± 0.0004 Å
• b: 10.7949 ± 0.0007 Å
• c: 10.8826 ± 0.0007 Å
• α: 91.783 ± 0.003°
• β: 97.562 ± 0.002°
• γ: 108.512 ± 0.002°
• Cell volume: 773.42 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes