Information card for entry 1554762

Structure parameters

• Formula: C21 H15 Cl F N3 O3
• Calculated formula: C21 H15 Cl F N3 O3
• SMILES: Clc1c(Oc2c(C(=O)Nc3c(C4OCCN=4)cccc3)cncc2)ccc(F)c1
• 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: 7.3959 ± 0.0004 Å
• b: 19.3566 ± 0.0012 Å
• c: 12.7098 ± 0.0009 Å
• α: 90°
• β: 91.147 ± 0.006°
• γ: 90°
• Cell volume: 1819.2 ± 0.2 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No