Information card for entry 4024674

Structure parameters

• Chemical name: 4-(benzylamino)-5,6-difluoropyridazin-3(2H)-one
• Formula: C11 H9 F2 N3 O
• Calculated formula: C11 H9 F2 N3 O
• SMILES: Fc1c(NCc2ccccc2)c(=O)[nH]nc1F
• 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: 5.5843 ± 0.0004 Å
• b: 7.7332 ± 0.0005 Å
• c: 23.7937 ± 0.0015 Å
• α: 95.333 ± 0.002°
• β: 95.092 ± 0.002°
• γ: 90.95 ± 0.002°
• Cell volume: 1018.71 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.078
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No