Information card for entry 4029474

Structure parameters

• Formula: C29 H26 N6
• Calculated formula: C29 H26 N6
• SMILES: n1(nc(c2c1[nH]c(c2c1c(n(nc1C)c1ccccc1)N)c1ccc(cc1)C)C)c1ccccc1
• 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: 9.5645 ± 0.0009 Å
• b: 15.6682 ± 0.0017 Å
• c: 17.0313 ± 0.0018 Å
• α: 90°
• β: 95.23 ± 0.001°
• γ: 90°
• Cell volume: 2541.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No