Information card for entry 1552485

Structure parameters

• Formula: C20 H23 N3 O3
• Calculated formula: C20 H23 N3 O3
• SMILES: O(c1nc(ccc1C(=O)Nc1c(C2=NCCO2)cccc1)C)CCCC
• 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: 14.0408 ± 0.001 Å
• b: 15.4293 ± 0.0013 Å
• c: 16.5882 ± 0.0013 Å
• α: 90°
• β: 93.136 ± 0.006°
• γ: 90°
• Cell volume: 3588.3 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No