Information card for entry 7150937

Structure parameters

• Formula: C19 H13 N3 O4
• Calculated formula: C19 H13 N3 O4
• SMILES: c12ccccc1[C@@]1(C(=O)N2)C(C#N)(C#N)O[C@H](c2ccc(cc2)OC)O1.c12ccccc1[C@]1(C(=O)N2)C(C#N)(C#N)O[C@@H](c2ccc(cc2)OC)O1
• Title of publication: Polar [3 + 2] cycloaddition of ketones with electrophilically activated carbonyl ylides. Synthesis of spirocyclic dioxolane indolinones
• Authors of publication: Bentabed-Ababsa, Ghenia; Derdour, Aicha; Roisnel, Thierry; Sáez, Jose A.; Domingo, Luis R.; Mongin, Florence
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3144 - 3157
• a: 11.989 ± 0.002 Å
• b: 10.7196 ± 0.001 Å
• c: 13.1319 ± 0.001 Å
• α: 90°
• β: 98.847 ± 0.009°
• γ: 90°
• Cell volume: 1667.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2292
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.628
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No