Information card for entry 7102992

Structure parameters

• Formula: C13 H15 F N2 O3
• Calculated formula: C13 H15 F N2 O3
• SMILES: FC1(CCN(CC1)C(=O)c1ccc(cc1)N(=O)=O)C
• Title of publication: Cyclisation/fluorination of nitrogen containing dienes in superacid HF-SbF5: a new route to 3- and 4-fluoropiperidines.
• Authors of publication: Vardelle, Emilie; Gamba-Sanchez, Diego; Martin-Mingot, Agnès; Jouannetaud, Marie-Paule; Thibaudeau, Sébastien; Marrot, Jérôme
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1473 - 1475
• a: 6.6927 ± 0.0003 Å
• b: 8.2566 ± 0.0003 Å
• c: 12.1565 ± 0.0005 Å
• α: 79.479 ± 0.002°
• β: 80.51 ± 0.002°
• γ: 78.922 ± 0.002°
• Cell volume: 642.26 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No