Information card for entry 2227320

Structure parameters

• Chemical name: <i>N</i>-[(2-Chloro-3-quinolyl)methyl]-4-fluoroaniline
• Formula: C16 H12 Cl F N2
• Calculated formula: C16 H12 Cl F N2
• SMILES: Clc1nc2c(cc1CNc1ccc(F)cc1)cccc2
• Title of publication: <i>N</i>-[(2-Chloro-3-quinolyl)methyl]-4-fluoroaniline
• Authors of publication: Jasinski, Jerry P.; Pek, Albert E.; Chidan Kumar, C. S.; Yathirajan, H. S.; Kumar, Suresh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2548 - o2549
• a: 7.3661 ± 0.0008 Å
• b: 8.8967 ± 0.0009 Å
• c: 11.5129 ± 0.0012 Å
• α: 68.704 ± 0.001°
• β: 74.468 ± 0.001°
• γ: 75.445 ± 0.001°
• Cell volume: 667.25 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.036
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes