Information card for entry 4028937

Structure parameters

• Formula: C18 H11 Cl N2 O4
• Calculated formula: C18 H11 Cl N2 O4
• SMILES: [C@H]1(c2ccc(cc2)Cl)OC([C@@H](c2cc3c(cc2)OCO3)O1)(C#N)C#N.[C@@H]1(c2ccc(cc2)Cl)OC([C@H](c2cc3c(cc2)OCO3)O1)(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: 13.7192 ± 0.0007 Å
• b: 7.4109 ± 0.0004 Å
• c: 15.3928 ± 0.0007 Å
• α: 90°
• β: 93.948 ± 0.002°
• γ: 90°
• Cell volume: 1561.3 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No