Information card for entry 4025112

Structure parameters

• Chemical name: 2-benzyl-4[hydroxy(phenyl)methyl]-5-methoxypyridazin-3(2H)one
• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: O=c1n(ncc(OC)c1C(c1ccccc1)O)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: 14.1513 ± 0.0012 Å
• b: 8.328 ± 0.0007 Å
• c: 13.756 ± 0.0011 Å
• α: 90°
• β: 104.075 ± 0.001°
• γ: 90°
• Cell volume: 1572.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No