Information card for entry 7157321

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-3-fluoro-pyrazolo[1,5-a]pyridazine
• Formula: C12 H7 Br F N3
• Calculated formula: C12 H7 Br F N3
• Title of publication: Copper-mediated oxidative [3 + 2]-annulation of nitroalkenes and pyridinium imines: efficient synthesis of 3-fluoro- and 3-nitro-pyrazolo[1,5-a]pyridines.
• Authors of publication: Motornov, Vladimir A.; Tabolin, Andrey A.; Nelyubina, Yulia V.; Nenajdenko, Valentine G.; Ioffe, Sema L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1436 - 1448
• a: 3.8943 ± 0.0001 Å
• b: 25.4059 ± 0.0006 Å
• c: 10.7978 ± 0.0003 Å
• α: 90°
• β: 98.16 ± 0.001°
• γ: 90°
• Cell volume: 1057.5 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No