Information card for entry 2243740

Structure parameters

• Chemical name: 3-Amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile
• Formula: C28 H21 N3 O
• Calculated formula: C28 H21 N3 O
• SMILES: c1(=O)c2c(c(c(n1c1ccccc1)N)C#N)C=C(C[C@H]2c1ccccc1)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile
• Authors of publication: Naghiyev, Farid N.; Grishina, Maria M.; Khrustalev, Victor N.; Khalilov, Ali N.; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 195 - 199
• a: 10.7038 ± 0.0003 Å
• b: 11.6096 ± 0.0004 Å
• c: 17.5182 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2176.93 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1234
• 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