Information card for entry 2022699

Structure parameters

• Common name: 2,5-Diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2<i>H</i>-3,8-methanopyrano[3,2-<i>c</i>]pyridine-3,4a-dicarbonitrile <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Chemical name: 4,10-Diimino-8-methyl-2,11-bis(4-methylphenyl)-6-oxo-5-phenyl-9-oxa-5-azatricyclo[5.3.1.0^3,8^]undecane-1,3-dicarbonitrile <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C35 H34 N6 O3
• Calculated formula: C35 H34 N6 O3
• SMILES: [C@@]12(C(=N)N(C(=O)[C@@H]3[C@H]([C@]([C@H]1c1ccc(cc1)C)(C(=N)O[C@]23C)C#N)c1ccc(cc1)C)c1ccccc1)C#N.C(=O)N(C)C.[C@]12(C(=N)N(C(=O)[C@H]3[C@@H]([C@@]([C@@H]1c1ccc(cc1)C)(C(=N)O[C@@]23C)C#N)c1ccc(cc1)C)c1ccccc1)C#N.C(=O)N(C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,5-di-imino-8a-methyl-4,9-bis-(4-methyl-phen-yl)-7-oxo-6-phenyl-deca-hydro-2<i>H</i>-3,8-methano-pyrano[3,2-<i>c</i>]pyridine-3,4a-dicarbo-nitrile <i>N</i>,<i>N</i>-di-methyl-formamide monosolvate.
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Novikov, Anton P.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 254 - 258
• a: 17.6747 ± 0.0003 Å
• b: 15.7656 ± 0.0002 Å
• c: 10.9086 ± 0.0002 Å
• α: 90°
• β: 105.666 ± 0.002°
• γ: 90°
• Cell volume: 2926.79 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes