Information card for entry 4029476

Structure parameters

• Formula: C26 H20 Cl2 N6
• Calculated formula: C26 H20 Cl2 N6
• SMILES: Clc1ccc(c2c3c(nc4c2c2c(nc4c4ccc(Cl)cc4)n(nc2C)C)n(nc3C)C)cc1
• Title of publication: Domino Reaction of Arylglyoxals with Pyrazol-5-amines: Selective Access to Pyrazolo-Fused 1,7-Naphthyridines, 1,3-Diazocanes, and Pyrroles.
• Authors of publication: Jiang, Bo; Fan, Wei; Sun, Mu-Yan; Ye, Qin; Wang, Shu-Liang; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5258 - 5268
• a: 9.585 ± 0.0006 Å
• b: 12.7985 ± 0.0007 Å
• c: 18.4861 ± 0.0012 Å
• α: 90°
• β: 91.299 ± 0.001°
• γ: 90°
• Cell volume: 2267.2 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No