Information card for entry 1514712

Structure parameters

• Formula: C15 H17 N5 O2
• Calculated formula: C15 H17 N5 O2
• SMILES: O=C1N(C(=O)c2n(c(nc2N1CC)c1ncccc1)CC)C
• Title of publication: Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes
• Authors of publication: Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2163
• a: 10.8034 ± 0.0005 Å
• b: 6.9959 ± 0.0003 Å
• c: 19.4702 ± 0.0011 Å
• α: 90°
• β: 102.269 ± 0.005°
• γ: 90°
• Cell volume: 1437.94 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No