Information card for entry 1552484

Structure parameters

• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: O=C(Nc1c(C2=NCCO2)cccc1)c1c(OCC)ccnc1
• Title of publication: Late-Stage C-H Functionalization of Nicotinamides for the Expedient Discovery of Novel Antifungal Leads.
• Authors of publication: Wang, Guotong; Cui, Pengcheng; Bai, Hongjin; Wei, Sanyue; Li, Shengkun
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2019
• Journal volume: 67
• Journal issue: 43
• Pages of publication: 11901 - 11910
• a: 7.7965 ± 0.0009 Å
• b: 8.649 ± 0.0009 Å
• c: 10.9982 ± 0.0011 Å
• α: 88.093 ± 0.009°
• β: 83.682 ± 0.009°
• γ: 89.913 ± 0.009°
• Cell volume: 736.72 ± 0.14 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No