Information card for entry 7109558

Structure parameters

• Formula: C29 H25 N5 O2
• Calculated formula: C29 H25 N5 O2
• SMILES: N1(C2=NC(=C([C@H]3[C@@]2([C@@H](C2=C1CC(CC2=O)(C)C)c1c3cccc1)C#N)C#N)N)c1ccc(OC)cc1.N1(C2=NC(=C([C@@H]3[C@]2([C@H](C2=C1CC(CC2=O)(C)C)c1c3cccc1)C#N)C#N)N)c1ccc(OC)cc1
• Title of publication: Highly efficient construction of pentacyclic benzo[b]indeno-[1,2,3-de][1,8]naphthyridine derivatives via four-component domino reaction
• Authors of publication: Cheng-Pao Cao; Wei Lin; Ming-Hua Hu; Zhi-Bin Huang; Da-Qing Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6983
• a: 14.6432 ± 0.0017 Å
• b: 7.6244 ± 0.0009 Å
• c: 23.275 ± 0.003 Å
• α: 90°
• β: 104.693 ± 0.002°
• γ: 90°
• Cell volume: 2513.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1522
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No