Information card for entry 4024675

Structure parameters

• Chemical name: 4-(piperidino)-5,6-difluoropyridazin-3(2H)-one
• Formula: C9 H11 F2 N3 O
• Calculated formula: C9 H11 F2 N3 O
• SMILES: Fc1c(N2CCCCC2)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: 13.4744 ± 0.0009 Å
• b: 4.7342 ± 0.0004 Å
• c: 14.8788 ± 0.0009 Å
• α: 90°
• β: 96.41 ± 0.02°
• γ: 90°
• Cell volume: 943.19 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No