Information card for entry 7160799

Structure parameters

• Chemical name: methyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate
• Formula: C2.286 H2.286 N0.571 O0.571 S0.571
• Calculated formula: C2.28571 H2.28571 N0.571429 O0.571429 S0.571429
• 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: 7.5261 ± 0.0007 Å
• b: 13.4983 ± 0.0009 Å
• c: 10.0289 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1018.83 ± 0.14 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0491
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No