Information card for entry 7151916

Structure parameters

• Formula: C11 H10 Br N3 O
• Calculated formula: C11 H10 Br N3 O
• SMILES: Brc1ccc(cc1)n1nnc(c1C)C(=O)C
• 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: 5.6105 ± 0.0002 Å
• b: 6.4884 ± 0.0003 Å
• c: 15.2886 ± 0.0007 Å
• α: 86.338 ± 0.002°
• β: 81.785 ± 0.002°
• γ: 89.249 ± 0.002°
• Cell volume: 549.71 ± 0.04 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: 0.0192
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No