Information card for entry 7151917

Structure parameters

• Formula: C11 H10 Cl N3 O2
• Calculated formula: C11 H10 Cl N3 O2
• SMILES: Clc1ccc(cc1)n1c(C)c(nn1)C(=O)OC
• 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: 3.8164 ± 0.0001 Å
• b: 12.722 ± 0.0003 Å
• c: 46.6476 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2264.85 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No