Information card for entry 2238714

Structure parameters

• Chemical name: <i>N</i>-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide <i>n</i>-hexane 0.25-solvate hemihydrate
• Formula: C31 H53 N8 O5
• Calculated formula: C31 H53 N8 O5
• Title of publication: <i>N</i>-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide <i>n</i>-hexane 0.25-solvate hemihydrate
• Authors of publication: Ośmiałowski, Borys; Valkonen, Arto; Checińska, Lilianna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1617 - o1618
• a: 10.6055 ± 0.0005 Å
• b: 12.2181 ± 0.0006 Å
• c: 14.9774 ± 0.0007 Å
• α: 88.06 ± 0.003°
• β: 73.093 ± 0.004°
• γ: 74.179 ± 0.003°
• Cell volume: 1784.35 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No