Information card for entry 1554758

Structure parameters

• Formula: C19 H20 N4 O3
• Calculated formula: C19 H20 N4 O3
• SMILES: O1C(=NCC1)c1c(NC(=O)c2c(N3CCOCC3)nccc2)cccc1
• Title of publication: Innate pharmacophore assisted selective C‒H functionalization to therapeutically important nicotinamides
• Authors of publication: Song, Zehua; Wang, Guotong; Li, Wei; Li, Shengkun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1613
• a: 7.886 ± 0.0004 Å
• b: 9.5658 ± 0.0007 Å
• c: 11.4661 ± 0.0007 Å
• α: 86.429 ± 0.005°
• β: 79.097 ± 0.005°
• γ: 77.958 ± 0.006°
• Cell volume: 830.42 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No