Information card for entry 2235776

Structure parameters

• Chemical name: 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol- 1-yl]ethanone
• Formula: C17 H14 Br F N2 O
• Calculated formula: C17 H14 Br F N2 O
• SMILES: Brc1ccc(C2N(N=C(c3ccc(F)cc3)C2)C(=O)C)cc1
• Title of publication: 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2586
• a: 6.0973 ± 0.0005 Å
• b: 12.3079 ± 0.0011 Å
• c: 20.1432 ± 0.0016 Å
• α: 90°
• β: 96.7 ± 0.001°
• γ: 90°
• Cell volume: 1501.3 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0351
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes