Information card for entry 1554761

Structure parameters

• Formula: C22 H19 N3 O4
• Calculated formula: C22 H19 N3 O4
• SMILES: O(c1ccc(OC)cc1)c1c(C(=O)Nc2c(C3=NCCO3)cccc2)cncc1
• 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: 8.7562 ± 0.0001 Å
• b: 23.4732 ± 0.0003 Å
• c: 8.8632 ± 0.0002 Å
• α: 90°
• β: 92.21 ± 0.002°
• γ: 90°
• Cell volume: 1820.35 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0435
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No