Information card for entry 2243798

Structure parameters

• Chemical name: 6-Amino-8-(2,6-dichlorophenyl)-1,3,4,8-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile
• Formula: C16 H13 Cl2 N5
• Calculated formula: C16 H13 Cl2 N5
• SMILES: Clc1c(C2C(=C(N3CCCNC3=C2C#N)N)C#N)c(Cl)ccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-dichlorophenyl)-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; Rzayev, Rovnag M.; 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: 516 - 521
• a: 8.6598 ± 0.0002 Å
• b: 16.0275 ± 0.0005 Å
• c: 11.659 ± 0.0003 Å
• α: 90°
• β: 90.7364 ± 0.0009°
• γ: 90°
• Cell volume: 1618.08 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes