Information card for entry 4028945

Structure parameters

• Formula: C21 H18 N4 O5
• Calculated formula: C21 H18 N4 O5
• SMILES: O1c2c(OC1)ccc(c2)[C@H]1N([C@H](OC1(C#N)C#N)c1ccc(cc1)N(=O)=O)CCC.O1c2c(OC1)ccc(c2)[C@@H]1N([C@@H](OC1(C#N)C#N)c1ccc(cc1)N(=O)=O)CCC
• 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: 7.0163 ± 0.001 Å
• b: 13.875 ± 0.002 Å
• c: 39.05 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3801.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No