Information card for entry 7160801

Structure parameters

• Chemical name: ethyl 4-cyano-3-hydroxy-5-morpholinothiophene-2-carboxylate
• Formula: C1.288 H1.906 N0.246 O0.397 S0.075
• Calculated formula: C1.20755 H1.73585 N0.226415 O0.377358 S0.0754717
• 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: 13.8922 ± 0.0008 Å
• b: 19.2825 ± 0.0011 Å
• c: 7.2587 ± 0.0004 Å
• α: 90°
• β: 105.111 ± 0.006°
• γ: 90°
• Cell volume: 1877.2 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 298 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: 0.0641
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0738
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No