Information card for entry 4028939

Structure parameters

• Formula: C19 H12 Cl N3 O2
• Calculated formula: C19 H12 Cl N3 O2
• SMILES: [C@H]1(c2ccc(cc2)Cl)OC([C@@H](c2c[nH]c3ccccc23)O1)(C#N)C#N.[C@@H]1(c2ccc(cc2)Cl)OC([C@H](c2c[nH]c3ccccc23)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: 8.7943 ± 0.0018 Å
• b: 18.422 ± 0.004 Å
• c: 19.814 ± 0.004 Å
• α: 90°
• β: 92.353 ± 0.009°
• γ: 90°
• Cell volume: 3207.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1452
• 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