Information card for entry 2232809

Structure parameters

• Chemical name: 1-(6-Fluoro-1,3-benzothiazol-2-yl)-3-phenyl-1<i>H</i>-pyrazole-4- carbaldehyde
• Formula: C17 H10 F N3 O S
• Calculated formula: C17 H10 F N3 O S
• SMILES: s1c2c(nc1n1nc(c(c1)C=O)c1ccccc1)ccc(F)c2
• Title of publication: 1-(6-Fluoro-1,3-benzothiazol-2-yl)-3-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Munirajasekhar, D.; Himaja, M.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3458 - o3459
• a: 8.0994 ± 0.0003 Å
• b: 13.6566 ± 0.0004 Å
• c: 13.8472 ± 0.0005 Å
• α: 70.393 ± 0.001°
• β: 85.264 ± 0.001°
• γ: 89.069 ± 0.001°
• Cell volume: 1437.8 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes