Information card for entry 4024676

Structure parameters

• Chemical name: 5-(butylamino)-4,6-difluoropyridazin-3(2H)-one
• Formula: C8 H11 F2 N3 O
• Calculated formula: C8 H11 F2 N3 O
• SMILES: Fc1n[nH]c(=O)c(F)c1NCCCC
• Title of publication: Polysubstituted Pyridazinones from Sequential Nucleophilic Substitution Reactions of Tetrafluoropyridazine
• Authors of publication: Graham Pattison; Graham Sandford; Dmitry S. Yufit; Judith A. K. Howard; John A. Christopher; David D. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5533 - 5540
• a: 15.0815 ± 0.0004 Å
• b: 24.6147 ± 0.0006 Å
• c: 5.0146 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.55 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No