Information card for entry 7157190

Structure parameters

• Formula: C28 H28 N3 O5
• Calculated formula: C28 H27 N3 O5
• Title of publication: Organocatalytic Enantioselective Aminoalkylation of Pyrazol-3-ones with Aldimines Generated in Situ from α‐Amido Sulfones
• Authors of publication: Carceller-Ferrer, Laura; Vila, Carlos; Blay, Gonzalo; Fernández, Isabel; Muñoz, M. Carmen; Pedro, Jose R.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2019
• a: 33.8739 ± 0.0008 Å
• b: 5.105 ± 0.0001 Å
• c: 14.1957 ± 0.0003 Å
• α: 90°
• β: 95.465 ± 0.002°
• γ: 90°
• Cell volume: 2443.65 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No