Information card for entry 1552483

Structure parameters

• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: O(c1ncccc1C(=O)Nc1ccccc1C1=NCCO1)C(C)C
• 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: 25.1091 ± 0.0019 Å
• b: 7.6592 ± 0.0005 Å
• c: 17.011 ± 0.0012 Å
• α: 90°
• β: 103.07 ± 0.008°
• γ: 90°
• Cell volume: 3186.7 ± 0.4 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No