Information card for entry 4025114

Structure parameters

• Chemical name: 2-benzyl-5-bromopyridazin-3(2H)one
• Formula: C11 H9 Br N2 O
• Calculated formula: C11 H9 Br N2 O
• SMILES: O=c1n(ncc(Br)c1)Cc1ccccc1
• Title of publication: Synthesis of Functionalized Pyridazin-3(2H)-ones via Bromine-Magnesium Exchange on Bromopyridazin-3(2H)-ones
• Authors of publication: Oxana Ryabtsova; Tom Verhelst; Mattijs Baeten; Christophe M. L. Vande Velde; Bert U. W. Maes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9440 - 9445
• a: 9.8704 ± 0.0016 Å
• b: 5.8208 ± 0.001 Å
• c: 17.713 ± 0.003 Å
• α: 90°
• β: 100.994 ± 0.002°
• γ: 90°
• Cell volume: 999 ± 0.3 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: 0.0283
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No