Information card for entry 7151918

Structure parameters

• Formula: C21 H14 N4 O3
• Calculated formula: C21 H14 N4 O3
• SMILES: N(=O)(=O)c1ccc(cc1)n1nnc(c1c1ccccc1)C(=O)c1ccccc1
• Title of publication: A combined experimental and theoretical study of the thermal cycloaddition of aryl azides with activated alkenes.
• Authors of publication: Zeghada, Sarah; Bentabed-Ababsa, Ghenia; Derdour, Aïcha; Abdelmounim, Safer; Domingo, Luis R.; Sáez, José A; Roisnel, Thierry; Nassar, Ekhlass; Mongin, Florence
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4295 - 4305
• a: 28.52 ± 0.005 Å
• b: 8.754 ± 0.005 Å
• c: 14.701 ± 0.005 Å
• α: 90 ± 0.005°
• β: 110.802 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3431 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No