Information card for entry 2023064

Structure parameters

• Chemical name: 6-Imino-8-(4-methylphenyl)-1,3,4,6-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile
• Formula: C17 H15 N5
• Calculated formula: C17 H15 N5
• Title of publication: Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbo-nitrile.
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Dobrokhotova, Ekaterina V.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 378 - 382
• a: 6.2459 ± 0.0004 Å
• b: 14.148 ± 0.0009 Å
• c: 16.2111 ± 0.0011 Å
• α: 90°
• β: 92.435 ± 0.007°
• γ: 90°
• Cell volume: 1431.23 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No