Information card for entry 4028943

Structure parameters

• Formula: C21 H18 Cl N3 O3
• Calculated formula: C21 H18 Cl N3 O3
• SMILES: [C@H]1(c2ccc(cc2)Cl)N([C@H](C(C#N)(C#N)O1)c1cc2c(cc1)OCO2)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: 7.1324 ± 0.0009 Å
• b: 7.417 ± 0.0009 Å
• c: 18.265 ± 0.002 Å
• α: 90°
• β: 101.203 ± 0.006°
• γ: 90°
• Cell volume: 947.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No