Information card for entry 4028936

Structure parameters

• Formula: C18 H12 N2 O4
• Calculated formula: C18 H12 N2 O4
• SMILES: N#CC1(O[C@@H](O[C@@H]1c1cc2OCOc2cc1)c1ccccc1)C#N.N#CC1(O[C@H](O[C@H]1c1cc2OCOc2cc1)c1ccccc1)C#N
• Title of publication: A Combined Experimental and Theoretical Study of the Polar [3 + 2] Cycloaddition of Electrophilically Activated Carbonyl Ylides with Aldehydes and Imines
• Authors of publication: Bentabed-Ababsa, Ghenia; Derdour, Aicha; Roisnel, Thierry; Sáez, Jose A.; Pérez, Patricia; Chamorro, Eduardo; Domingo, Luis R.; Mongin, Florence
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 2120 - 2133
• a: 13.4303 ± 0.0007 Å
• b: 7.8903 ± 0.0004 Å
• c: 13.9246 ± 0.0006 Å
• α: 90°
• β: 91.425 ± 0.003°
• γ: 90°
• Cell volume: 1475.12 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No