Information card for entry 2022099

Structure parameters

• Chemical name: 8a-(4-Methylphenyl)-2,3,4,7,8,8a-hexahydropyrrolo[1,2-<i>a</i>]pyrimidin-6(1<i>H</i>)-one
• Formula: C14 H18 N2 O
• Calculated formula: C14 H18 N2 O
• SMILES: O=C1N2C(NCCC2)(CC1)c1ccc(cc1)C
• 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: 10.143 ± 0.002 Å
• b: 11.703 ± 0.003 Å
• c: 10.776 ± 0.003 Å
• α: 90°
• β: 107.84 ± 0.03°
• γ: 90°
• Cell volume: 1217.6 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 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: 0.0657
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes