Information card for entry 4028942

Structure parameters

• Formula: C18 H14 N4 O3
• Calculated formula: C18 H14 N4 O3
• SMILES: [C@@H]1(c2ccc(cc2)N(=O)=O)N([C@@H](C(C#N)(C#N)O1)c1ccccc1)C.[C@H]1(c2ccc(cc2)N(=O)=O)N([C@H](C(C#N)(C#N)O1)c1ccccc1)C
• 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: 7.2945 ± 0.0006 Å
• b: 12.4389 ± 0.0012 Å
• c: 18.2616 ± 0.0018 Å
• α: 90°
• β: 96.102 ± 0.005°
• γ: 90°
• Cell volume: 1647.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No