Information card for entry 4029475

Structure parameters

• Formula: C28 H22 Br2 N4 O
• Calculated formula: C28 H22 Br2 N4 O
• SMILES: Brc1ccc(C(=O)c2c(Nc3ccc(cc3)C)c(nc3n(nc(c23)C)C)c2ccc(Br)cc2)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: 18.4011 ± 0.0016 Å
• b: 6.1969 ± 0.0005 Å
• c: 23.223 ± 0.002 Å
• α: 90°
• β: 105.394 ± 0.002°
• γ: 90°
• Cell volume: 2553.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.2586
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No