Information card for entry 2019646

Structure parameters

• Chemical name: (5<i>RS</i>,6<i>SR</i>)-6-(4-Fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C25 H23 F2 N3 O4
• Calculated formula: C25 H23 F2 N3 O4
• Title of publication: Hydrogen-bonded chains in 3,5-bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole and complex hydrogen-bonded sheets in (5<i>RS</i>,6<i>SR</i>)-6-(4-fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Authors of publication: Samshuddin, Seranthimata; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 17.5182 ± 0.0007 Å
• b: 7.4306 ± 0.0003 Å
• c: 17.5595 ± 0.0007 Å
• α: 90°
• β: 101.252 ± 0.004°
• γ: 90°
• Cell volume: 2241.8 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes