Information card for entry 1502105

Structure parameters

• Formula: C17 H18 N2 O5
• Calculated formula: C17 H18 N2 O5
• SMILES: O([C@@H]([C@@H]1N(C=CC(=O)C1)CC=C)C)C(=O)c1ccc(N(=O)=O)cc1.O([C@H]([C@H]1N(C=CC(=O)C1)CC=C)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Intramolecular hydride addition to pyridinium salts: new routes to enantiopure dihydropyridones.
• Authors of publication: Donohoe, Timothy J.; Connolly, Matthew J.; Rathi, Akshat H.; Walton, Lesley
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2074 - 2077
• a: 35.653 ± 0.0008 Å
• b: 6.9183 ± 0.0002 Å
• c: 14.1033 ± 0.0004 Å
• α: 90°
• β: 112.256 ± 0.0012°
• γ: 90°
• Cell volume: 3219.52 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9509
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No