Information card for entry 4028941

Structure parameters

• Formula: C16 H12 N2 O3 S
• Calculated formula: C16 H12 N2 O3 S
• SMILES: [C@@H]1(c2ccc(cc2)OC)OC([C@H](c2cccs2)O1)(C#N)C#N.[C@H]1(c2ccc(cc2)OC)OC([C@@H](c2cccs2)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: 8.7692 ± 0.0005 Å
• b: 10.0582 ± 0.0006 Å
• c: 10.4679 ± 0.0006 Å
• α: 115.933 ± 0.002°
• β: 92.721 ± 0.003°
• γ: 112.118 ± 0.002°
• Cell volume: 743.87 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No