Information card for entry 7161160

Structure parameters

• Formula: C15 H12 Cl N O
• Calculated formula: C15 H12 Cl N O
• Title of publication: Base-Promoted Synthesis of α,β-Unsaturated Amides via C-N Bond Formation Using α,β-Unsaturated Acids and Isothiocyanates
• Authors of publication: Rai, Aditya; Singh, Krishna Nand
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2026
• a: 12.4472 ± 0.0002 Å
• b: 9.6213 ± 0.0001 Å
• c: 21.893 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.87 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No