Information card for entry 4510270

Structure parameters

• Formula: C34 H28 N2 O5
• Calculated formula: C34 H28 N2 O5
• SMILES: N1(c2nc3c(cc2C(C2=C1CC(CC2=O)(C)C)c1c(=O)oc2c(c1O)cccc2)cccc3)c1ccc(OC)cc1
• Title of publication: Efficient Synthesis of Functionalized Benzo[b][1,8]naphthyridine Derivatives via Three-Component Reaction Catalyzed by l-Proline.
• Authors of publication: Fu, Lei; Lin, Wei; Hu, Ming-Hua; Liu, Xue-Cheng; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: ACS combinatorial science
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 238
• a: 8.3089 ± 0.0011 Å
• b: 16.1429 ± 0.0015 Å
• c: 20.651 ± 0.002 Å
• α: 90°
• β: 100.411 ± 0.002°
• γ: 90°
• Cell volume: 2724.3 ± 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: 0.2151
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No