Information card for entry 7160800

Structure parameters

• Chemical name: methyl 3-amino-4-cyano-5-(pyrrolidin-1-yl)thiophene-2-carboxylate
• Formula: C2.75 H3.25 N0.75 O0.5 S0.25
• Calculated formula: C2.75 H3.25 N0.75 O0.5 S0.25
• Title of publication: A green and cascade synthesis of functionalized 2-aminothiophenes from ketene dithioacetals.
• Authors of publication: Chahal, Mohit; Shaw, Ranjay; Yadav, Pratik; Bhardwaj, Vishnu; Althagafi, Ismail; Pratap, Ramendra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 44
• Pages of publication: 10106 - 10117
• a: 7.938 ± 0.0005 Å
• b: 8.4101 ± 0.0004 Å
• c: 10.0296 ± 0.0006 Å
• α: 105.928 ± 0.005°
• β: 93.244 ± 0.005°
• γ: 111.848 ± 0.006°
• Cell volume: 588.09 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0745
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0626
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No