Information card for entry 7150944

Structure parameters

• Formula: C18 H9 Cl2 N3 O3
• Calculated formula: C18 H9 Cl2 N3 O3
• SMILES: [C@@H]1(c2ccc(cc2)Cl)OC([C@]2(C(=O)Nc3ccc(cc23)Cl)O1)(C#N)C#N.[C@H]1(c2ccc(cc2)Cl)OC([C@@]2(C(=O)Nc3ccc(cc23)Cl)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: 7.2738 ± 0.0008 Å
• b: 9.1406 ± 0.0009 Å
• c: 12.8097 ± 0.0014 Å
• α: 72.904 ± 0.004°
• β: 87.391 ± 0.004°
• γ: 83.669 ± 0.004°
• Cell volume: 809 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No