Information card for entry 2236255

Structure parameters

• Chemical name: 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1- yl]butan-1-one
• Formula: C19 H18 Br F N2 O
• Calculated formula: C19 H18 Br F N2 O
• SMILES: Brc1ccc(C2N(N=C(c3ccc(F)cc3)C2)C(=O)CCC)cc1
• Title of publication: 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]butan-1-one
• 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: 9
• Pages of publication: o2655 - o2656
• a: 6.7502 ± 0.0003 Å
• b: 10.1253 ± 0.0005 Å
• c: 13.7792 ± 0.0008 Å
• α: 105.354 ± 0.001°
• β: 98.976 ± 0.001°
• γ: 107.369 ± 0.001°
• Cell volume: 838.01 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0278
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes