Information card for entry 7104472

Structure parameters

• Formula: C7 H8 Br N O
• Calculated formula: C7 H8 Br N O
• SMILES: Brc1nc(c(O)c(c1)C)C
• Title of publication: Synthesis of substituted pyridines and pyridazines via ring closing metathesis.
• Authors of publication: Donohoe, Timothy J; Fishlock, Lisa P; Basutto, José A; Bower, John F; Procopiou, Panayiotis A; Thompson, Amber L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 3008 - 3010
• a: 7.8535 ± 0.0002 Å
• b: 9.0195 ± 0.0002 Å
• c: 11.4762 ± 0.0003 Å
• α: 77.0394 ± 0.0011°
• β: 80.0903 ± 0.0012°
• γ: 89.1157 ± 0.0011°
• Cell volume: 780.16 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.039
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No