Information card for entry 7245278

Structure parameters

• Formula: C28 H30 N2 O3 S
• Calculated formula: C28 H30 N2 O3 S
• Title of publication: From A3/KA2 to AYA/KYA Multicomponent Coupling Reactions with Terminal Ynamides as Alkyne Surrogates - A Direct, Green Route to γ-Amino-Ynamides
• Authors of publication: SCHLIMPEN, Fabian; AST, Tun; Benneteau, Valerie; Pale, Patrick; Chassaing, Stefan
• Journal of publication: Green Chemistry
• Year of publication: 2022
• a: 10.6469 ± 0.0003 Å
• b: 15.8266 ± 0.0004 Å
• c: 28.9384 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4876.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No