Information card for entry 4028944

Structure parameters

• Formula: C22 H21 N3 O4
• Calculated formula: C22 H21 N3 O4
• SMILES: O1C([C@@H](c2cc3OCOc3cc2)N([C@H]1c1ccc(OC)cc1)CCC)(C#N)C#N.O1C([C@H](c2cc3OCOc3cc2)N([C@@H]1c1ccc(OC)cc1)CCC)(C#N)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: 11.4248 ± 0.0008 Å
• b: 15.8816 ± 0.0011 Å
• c: 21.3075 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3866.1 ± 0.5 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: 0.0982
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No