Information card for entry 2233907

Structure parameters

• Chemical name: 6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)- 1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one
• Formula: C20 H20 Cl F N4 O3
• Calculated formula: C20 H20 Cl F N4 O3
• SMILES: Clc1ncc(cc1)CN(CC)C1N(C(=O)CC(C=1N(=O)=O)c1c(F)cccc1)C
• Title of publication: 6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)-1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one
• Authors of publication: Sun, Chuan-Wen; Wang, Jing; Wu, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o753
• a: 6.75 ± 0.002 Å
• b: 8.262 ± 0.003 Å
• c: 17.853 ± 0.006 Å
• α: 94.981 ± 0.006°
• β: 91.302 ± 0.007°
• γ: 100.593 ± 0.007°
• Cell volume: 974.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes