Information card for entry 2221762

Structure parameters

• Chemical name: (4-Chloro-2-fluorophenyl)[1-(2,6-difluorophenyl)but-3-enyl]amine
• Formula: C16 H13 Cl F3 N
• Calculated formula: C16 H13 Cl F3 N
• SMILES: Clc1ccc(NC(c2c(F)cccc2F)CC=C)c(F)c1
• Title of publication: (4-Chloro-2-fluorophenyl)[1-(2,6-difluorophenyl)but-3-enyl]amine
• Authors of publication: Fun, Hoong-Kun; Rai, Sankappa; Shetty, Prakash; Isloor, Arun M.; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1027 - o1028
• a: 10.898 ± 0.0001 Å
• b: 14.0073 ± 0.0002 Å
• c: 10.1651 ± 0.0001 Å
• α: 90°
• β: 113.018 ± 0.001°
• γ: 90°
• Cell volume: 1428.17 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes