Information card for entry 2203650

Structure parameters

• Chemical name: Methyl 2-{[(2E)-3-phenylprop-2-enoyl]amino}- 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Formula: C19 H19 N O3 S
• Calculated formula: C19 H19 N O3 S
• SMILES: s1c(NC(=O)/C=C/c2ccccc2)c(c2c1CCCC2)C(=O)OC
• Title of publication: Methyl 2-{[(2<i>E</i>)-3-phenylprop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Authors of publication: Vasu; K. A. Nirmala; Deepak Chopra; S. Mohan; J.Saravanan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o756 - o757
• a: 9.811 ± 0.003 Å
• b: 9.59 ± 0.003 Å
• c: 18.87 ± 0.005 Å
• α: 90°
• β: 102.893 ± 0.005°
• γ: 90°
• Cell volume: 1730.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes