Information card for entry 4025614

Structure parameters

• Formula: C10 H10 N2 O4
• Calculated formula: C10 H10 N2 O4
• SMILES: c12c(cccc1)C(=O)N[C@H]2[C@H](CO)N(=O)=O.c12c(cccc1)C(=O)N[C@@H]2[C@@H](CO)N(=O)=O
• Title of publication: Diastereoselective One-Pot Tandem Synthesis of 3-Substituted Isoindolinones: A Mechanistic Investigation
• Authors of publication: Marcus Angelin; Martin Rahm; Andreas Fischer; Tore Brinck; Olof Ramström
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5882 - 5887
• a: 10.626 ± 0.002 Å
• b: 5.8228 ± 0.0012 Å
• c: 16.673 ± 0.004 Å
• α: 90°
• β: 104.11 ± 0.02°
• γ: 90°
• Cell volume: 1000.5 ± 0.4 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No