Information card for entry 2205101

Structure parameters

• Chemical name: 6-fluoro-3-(4-piperidinio)benz[d]isoxazole chloride
• Formula: C12 H14 Cl F N2 O
• Calculated formula: C12 H14 Cl F N2 O
• SMILES: [Cl-].Fc1ccc2c(onc2C2CC[NH2+]CC2)c1
• Title of publication: N—H^+^···Cl^{-^} and C—H···O interactions in 6-fluoro-3-(4-piperidinio)benz[<i>d</i>]isoxazole chloride
• Authors of publication: Yathirajan, H. S.; Narasimhamurthy, T.; Nagaraj, B.; Nagaraja, P.; Narasegowda, R. S.; Rathore, Ravindranath S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o356 - o358
• a: 13.02 ± 0.006 Å
• b: 6.608 ± 0.003 Å
• c: 15.119 ± 0.007 Å
• α: 90°
• β: 113.109 ± 0.007°
• γ: 90°
• Cell volume: 1196.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes