Information card for entry 1572224

Structure parameters

• Formula: C49 H40 N2 O4 S
• Calculated formula: C49 H40 N2 O4 S
• Title of publication: Coinage (Au, Ag, Cu) metal-catalyzed (3 + 2) annulation of α-aminoketones and electron-deficient alkynes as a route to 3-EWG-substituted pyrroles
• Authors of publication: Chikunova, Elena I.; Kotikova, Polina F.; Dar'in, Dmitry V.; Kukushkin, Vadim Yu.; Dubovtsev, Alexey Yu.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5671 - 5677
• a: 9.2439 ± 0.0002 Å
• b: 14.8214 ± 0.0004 Å
• c: 28.8605 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3954.11 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No