Information card for entry 1554759

Structure parameters

• Formula: C21 H16 Cl N3 O3
• Calculated formula: C21 H16 Cl N3 O3
• SMILES: Clc1cccc(Oc2ncccc2C(=O)Nc2c(C3=NCCO3)cccc2)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: 8.0444 ± 0.001 Å
• b: 10.7234 ± 0.0012 Å
• c: 11.5467 ± 0.0013 Å
• α: 71.104 ± 0.01°
• β: 70.41 ± 0.011°
• γ: 73.474 ± 0.01°
• Cell volume: 870.38 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No