Information card for entry 7219518

Structure parameters

• Formula: C26 H21 N5 O2
• Calculated formula: C26 H21 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)c1ccccc1.N1(C(=O)[C@@H]([C@@H]2[C@]3(C1=NC(=C([C@@H]3CCC2)C#N)N)C#N)C(=O)c1ccccc1)c1ccccc1
• 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: 9.1187 ± 0.0009 Å
• b: 10.839 ± 0.001 Å
• c: 12.4287 ± 0.0011 Å
• α: 66.309 ± 0.001°
• β: 88.214 ± 0.002°
• γ: 81.725 ± 0.002°
• Cell volume: 1112.7 ± 0.18 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: 0.1342
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No