Information card for entry 1568331

Structure parameters

• Formula: C20 H19 N O5
• Calculated formula: C20 H19 N O5
• Title of publication: Organocatalyzed enantio- and diastereoselective isomerization of prochiral 1,3-cyclohexanediones into nonalactones bearing distant stereocenters
• Authors of publication: d’Aleman, Antoine; Gayraud, Oscar; Fressigné, Catherine; Petit, Emilie; Bailly, Laetitia; Maddaluno, Jacques; De Paolis, Michaël
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2107 - 2113
• a: 14.8529 ± 0.0012 Å
• b: 20.5937 ± 0.0018 Å
• c: 5.5853 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No