Information card for entry 4027895

Structure parameters

• Formula: C8 H8 Br N O
• Calculated formula: C8 H8 Br N O
• SMILES: Brc1ccc(cc1)/C(=N/O)C
• Title of publication: Development of a Gold-Multifaceted Catalysis Approach to the Synthesis of Highly Substituted Pyrroles: Mechanistic Insights via Huisgen Cycloaddition Studies
• Authors of publication: Simbarashe Ngwerume; William Lewis; Jason E. Camp
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 920 - 934
• a: 9.3023 ± 0.0012 Å
• b: 9.3885 ± 0.0009 Å
• c: 10.9742 ± 0.0013 Å
• α: 100.185 ± 0.009°
• β: 102.668 ± 0.01°
• γ: 111.976 ± 0.01°
• Cell volume: 830.89 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No