Information card for entry 7102991

Structure parameters

• Formula: C13 H17 F N2 O2
• Calculated formula: C13 H17 F N2 O2
• SMILES: FC1(CCN(CC1)Cc1ccc(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: 6.3802 ± 0.0011 Å
• b: 7.2136 ± 0.0011 Å
• c: 14.245 ± 0.003 Å
• α: 96.205 ± 0.007°
• β: 93.734 ± 0.008°
• γ: 103.868 ± 0.007°
• Cell volume: 629.95 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No