Information card for entry 1552486

Structure parameters

• Formula: C21 H15 Cl2 N3 O3
• Calculated formula: C21 H15 Cl2 N3 O3
• SMILES: Clc1c(Cl)c(Oc2c(cncc2)C(=O)Nc2c(cccc2)C2=NCCO2)ccc1
• 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: 7.2225 ± 0.0005 Å
• b: 9.7431 ± 0.0007 Å
• c: 13.8099 ± 0.0007 Å
• α: 72.442 ± 0.005°
• β: 88.586 ± 0.005°
• γ: 80.117 ± 0.006°
• Cell volume: 912.39 ± 0.11 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: 0.0486
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No