Information card for entry 1554763

Structure parameters

• Formula: C29 H19 F6 N3 O4
• Calculated formula: C29 H19 F6 N3 O4
• SMILES: FC(F)(F)c1ccc(Oc2c(c(Oc3ccc(cc3)C(F)(F)F)ncc2)C(=O)Nc2c(C3=NCCO3)cccc2)cc1
• 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: 15.9357 ± 0.0008 Å
• b: 13.7866 ± 0.0008 Å
• c: 11.8725 ± 0.0007 Å
• α: 90°
• β: 93.908 ± 0.005°
• γ: 90°
• Cell volume: 2602.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0902
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No