Information card for entry 4029477

Structure parameters

• Formula: C36 H30 N6 O2
• Calculated formula: C36 H30 N6 O2
• SMILES: N1c2n(nc(c2C(c2c(NC1C(=O)c1ccccc1)n(nc2c1ccccc1)C)C(=O)c1ccccc1)c1ccccc1)C
• 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: 32.018 ± 0.003 Å
• b: 9.2309 ± 0.0005 Å
• c: 21.6503 ± 0.0014 Å
• α: 90°
• β: 110.711 ± 0.002°
• γ: 90°
• Cell volume: 5985.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1438
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No