Information card for entry 2243797

Structure parameters

• Chemical name: 6-Amino-8-phenyl-1,3,4,8-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-\ 7,9-dicarbonitrile
• Formula: C16 H15 N5
• Calculated formula: C16 H15 N5
• SMILES: N1CCCN2C(=C(C(C(=C12)C#N)c1ccccc1)C#N)N
• Title of publication: Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile
• Authors of publication: Naghiyev, Farid N.; Tereshina, Tatiana A.; Khrustalev, Victor N.; Akkurt, Mehmet; Khalilov, Ali N.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 512 - 515
• a: 8.2521 ± 0.0006 Å
• b: 10.2774 ± 0.0008 Å
• c: 16.2102 ± 0.0012 Å
• α: 90°
• β: 92.07 ± 0.002°
• γ: 90°
• Cell volume: 1373.89 ± 0.18 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: 0.1614
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes