Information card for entry 4025612

Structure parameters

• Formula: C11 H12 N2 O3
• Calculated formula: C11 H12 N2 O3
• SMILES: C1(c2ccccc2C(C(C)(C)N(=O)=O)O1)=N
• 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: 6.2542 ± 0.0005 Å
• b: 15.983 ± 0.002 Å
• c: 10.437 ± 0.001 Å
• α: 90°
• β: 92.812 ± 0.008°
• γ: 90°
• Cell volume: 1042.04 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No