Information card for entry 7220114

Structure parameters

• Chemical name: Dimethyl 3-amino-5-(2-oxo-2-phenylethyl)thiophene-2,4-dicarboxylate
• Formula: C16 H15 N O5 S
• Calculated formula: C16 H15 N O5 S
• SMILES: s1c(c(C(=O)OC)c(N)c1C(=O)OC)CC(=O)c1ccccc1
• Title of publication: One pot synthesis of tetrasubstituted thiophenes: [3+2] Annulation Strategy
• Authors of publication: Pratap, Ramendra; Sahu, Satya Narayan; gupta, maneesh kumar; Singh, Surjeet; Yadav, Pratik; Panwar, Rahul; Kumar, Abhinav; Ram, Vishnu Ji; Kumar, Brijesh
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.073 ± 0.005 Å
• b: 13.465 ± 0.005 Å
• c: 8.576 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.433 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1622.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No