Information card for entry 2243826

Structure parameters

• Chemical name: 5,7-Diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate
• Formula: C23 H21 N5 O
• Calculated formula: C23 H21 N5 O
• SMILES: N12CCNC1=C([C@@H](C([C@@H]2c1ccccc1)(C#N)C#N)c1ccccc1)C#N.OC.N12CCNC1=C([C@H](C([C@H]2c1ccccc1)(C#N)C#N)c1ccccc1)C#N.OC
• Title of publication: Crystal structure and Hirshfeld surface analysis of 5,7-diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate
• Authors of publication: Naghiyev, Farid N.; Mammadova, Gunay Z.; Khalilov, Ali N.; Atioğlu, Zeliha; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 600 - 604
• a: 8.5517 ± 0.001 Å
• b: 18.781 ± 0.002 Å
• c: 13.1925 ± 0.0014 Å
• α: 90°
• β: 99.757 ± 0.004°
• γ: 90°
• Cell volume: 2088.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0534
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes