Information card for entry 1511861

Structure parameters

• Formula: C29 H26 N4 O
• Calculated formula: C29 H26 N4 O
• SMILES: O(c1ccc(c2c(c3n(c4c(ccc5cccnc45)cc3)c2NC2CCCCC2)C#N)cc1)C
• Title of publication: Direct solvent-free regioselective construction of pyrrolo[1,2-a][1,10]phenanthrolines based on isocyanide-based multicomponent reactions.
• Authors of publication: Li, Ming; Lv, Xiu-Liang; Wen, Li-Rong; Hu, Zhi-Qiang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1262 - 1265
• a: 18.44 ± 0.004 Å
• b: 7.7752 ± 0.0013 Å
• c: 18.306 ± 0.004 Å
• α: 90°
• β: 119.204 ± 0.003°
• γ: 90°
• Cell volume: 2291 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No