Information card for entry 2022098

Structure parameters

• Chemical name: 8a-Phenyl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-<i>a</i>]pyrimidin-6(1<i>H</i>)-one
• Formula: C13 H16 N2 O
• Calculated formula: C13 H16 N2 O
• Title of publication: Crystal structures, packing features, Hirshfeld surface analyses and DFT calculations of hydrogen-bond energy of two homologous 8a-aryl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-<i>a</i>]pyrimidin-6(1<i>H</i>)-ones
• Authors of publication: Grinev, Vyacheslav S.; Linkova, Elena I.; Krainov, Mikhail N.; Dmitriev, Maksim V.; Yegorova, Alevtina Yu.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 6.091 ± 0.0013 Å
• b: 17.016 ± 0.004 Å
• c: 10.707 ± 0.002 Å
• α: 90°
• β: 90.581 ± 0.005°
• γ: 90°
• Cell volume: 1109.7 ± 0.4 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes