Information card for entry 7150947

Structure parameters

• Formula: C20 H15 Cl N2 O4
• Calculated formula: C20 H15 Cl N2 O4
• SMILES: [C@@H]1(c2ccc(cc2)Cl)OC([C@@](c2ccccc2)(C(=O)OCC)O1)(C#N)C#N.[C@H]1(c2ccc(cc2)Cl)OC([C@](c2ccccc2)(C(=O)OCC)O1)(C#N)C#N
• 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: 8.5421 ± 0.0006 Å
• b: 26.3062 ± 0.0018 Å
• c: 8.6602 ± 0.0006 Å
• α: 90°
• β: 111.132 ± 0.003°
• γ: 90°
• Cell volume: 1815.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No