Information card for entry 7159166

Structure parameters

• Chemical name: tert-butyl (3R,5S)-3-(2-(4-chlorophenyl)-2-oxoethyl)-9-oxo-6,8-diphenyl-1-oxa-4,7,8-triazaspiro[4.4]non-6-ene-4-carboxylate
• Formula: C30 H28 Cl N3 O5
• Calculated formula: C30 H28 Cl N3 O5
• Title of publication: Organocatalytic asymmetric synthesis of oxazolidino spiropyrazolinones <i>via N</i>,<i>O</i>-acetalization/aza Michael addition domino reaction between <i>N</i>-Boc pyrazolinone ketimines and γ-hydroxyenones.
• Authors of publication: Gil-Ordóñez, Marta; Martín, Laura; Maestro, Alicia; Andrés, José M
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2361 - 2369
• a: 8.3506 ± 0.0002 Å
• b: 11.0548 ± 0.0003 Å
• c: 35.8931 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3313.44 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0599
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No