Information card for entry 8102653

Structure parameters

• Chemical name: Diethyl 2-amino-4-methylthiophene-3,5-dicarboxylate
• Formula: C11 H15 N O4 S
• Calculated formula: C11 H15 N O4 S
• SMILES: s1c(N)c(C(=O)OCC)c(c1C(=O)OCC)C
• Title of publication: Crystal structure of diethyl 2-amino-4-methylthiophene-3,5-dicarboxylate, C11H15NO4S
• Authors of publication: Qian Zhang; Yuan-Hong Jiao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 283
• a: 8.1325 ± 0.0006 Å
• b: 13.7696 ± 0.001 Å
• c: 11.4871 ± 0.0009 Å
• α: 90°
• β: 100.629 ± 0.002°
• γ: 90°
• Cell volume: 1264.27 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No