Information card for entry 2014419

Structure parameters

• Formula: C21 H14 F2 N2 O2 S
• Calculated formula: C21 H14 F2 N2 O2 S
• SMILES: C1(=O)N(c2c(cc(C(=O)c3ccc(c(c3)F)F)cc2)S1)CCc1ccncc1
• Title of publication: 6-(3,4-Difluorobenzoyl)-3-[2-(4-pyridyl)ethyl]-1,3-benzothiazol-2(3<i>H</i>)-one
• Authors of publication: Özbey, Süheyla; Gökhan, Nesrin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o737 - o739
• a: 7.2985 ± 0.0015 Å
• b: 19.4347 ± 0.0019 Å
• c: 12.6638 ± 0.0016 Å
• α: 90°
• β: 93.02 ± 0.001°
• γ: 90°
• Cell volume: 1793.8 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No