Information card for entry 7219519

Structure parameters

• Formula: C27 H23 N5 O2
• Calculated formula: C27 H23 N5 O2
• SMILES: N1(C(=O)[C@@H]([C@@H]2[C@]3(C1=NC(=C([C@@H]3CCC2)C#N)N)C#N)C(=O)c1ccccc1)c1c(cccc1)C.N1(C(=O)[C@H]([C@H]2[C@@]3(C1=NC(=C([C@H]3CCC2)C#N)N)C#N)C(=O)c1ccccc1)c1c(cccc1)C
• Title of publication: Regioselective synthesis of functionalized [1,8]naphthyridine derivatives via three-component domino reaction under catalyst-free conditions
• Authors of publication: Feng, Xian; Wang, Jian-Jun; Zhang, Juan-Juan; Cao, Cheng-Pao; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 973
• a: 8.5318 ± 0.001 Å
• b: 10.724 ± 0.002 Å
• c: 13.1003 ± 0.0018 Å
• α: 74.306 ± 0.014°
• β: 87.632 ± 0.01°
• γ: 81.193 ± 0.012°
• Cell volume: 1140.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2516
• Residual factor for significantly intense reflections: 0.1399
• Weighted residual factors for significantly intense reflections: 0.2392
• Weighted residual factors for all reflections included in the refinement: 0.2855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No