Information card for entry 1511862

Structure parameters

• Formula: C26 H19 Cl N4 O2
• Calculated formula: C26 H19 Cl N4 O2
• SMILES: CCOC(=O)CNc1c(c2ccccc2Cl)c(c2n1c1c(cc2)ccc2c1nccc2)C#N
• 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: 32.688 ± 0.02 Å
• b: 7.675 ± 0.004 Å
• c: 19.377 ± 0.011 Å
• α: 90°
• β: 110.19 ± 0.009°
• γ: 90°
• Cell volume: 4563 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1569
• Residual factor for significantly intense reflections: 0.1338
• Weighted residual factors for significantly intense reflections: 0.318
• Weighted residual factors for all reflections included in the refinement: 0.3335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No