Information card for entry 2240415

Structure parameters

• Common name: Methohexital
• Chemical name: 5-Allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
• Formula: C14 H18 N2 O3
• Calculated formula: C14 H18 N2 O3
• Title of publication: Crystal structure of the α-racemate of methohexital
• Authors of publication: Gelbrich, Thomas; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 206 - 209
• a: 7.7502 ± 0.0006 Å
• b: 7.9792 ± 0.0005 Å
• c: 12.6881 ± 0.001 Å
• α: 93.713 ± 0.006°
• β: 96.226 ± 0.006°
• γ: 113.314 ± 0.007°
• Cell volume: 711.32 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes