Information card for entry 1554760

Structure parameters

• Formula: C19 H20 N4 O3
• Calculated formula: C19 H20 N4 O3
• SMILES: O=C(Nc1ccccc1C1=NCCO1)c1cnccc1N1CCOCC1
• 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: 7.7358 ± 0.0005 Å
• b: 9.6039 ± 0.0006 Å
• c: 11.631 ± 0.0007 Å
• α: 85.647 ± 0.005°
• β: 76.146 ± 0.005°
• γ: 78.816 ± 0.005°
• Cell volume: 822.65 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No