Information card for entry 8103106

Structure parameters

• Formula: C18 H19 N O5 S
• Calculated formula: C18 H19 N O5 S
• SMILES: N(=C\c1c(cccc1)O)/c1c(c(c(C(=O)OCC)s1)C)C(=O)OCC
• Title of publication: Crystal structure of diethyl (E)-5-(2-hydroxybenzylideneamino)-3-methylthiophene-2,4-dicarboxylate, C18H19NO5S
• Authors of publication: Xue-Ping Zhong; Cui-Wu Lin; Wan-Xing Wei; Hong Zhou
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 143
• a: 9.481 ± 0.007 Å
• b: 9.598 ± 0.007 Å
• c: 9.821 ± 0.007 Å
• α: 101.491 ± 0.009°
• β: 90.799 ± 0.01°
• γ: 93.881 ± 0.011°
• Cell volume: 873.4 ± 1.1 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: 0.0953
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No