Information card for entry 2236411

Structure parameters

• Chemical name: <i>N</i>-{(1<i>Z</i>)-1-[(6-Chloropyridin-3-ylmethyl)(ethyl)amino]-3-(3- chlorophenyl)-2-nitro-5-oxohex-1-enyl}-<i>N</i>-methylacetamide
• Formula: C23 H26 Cl2 N4 O4
• Calculated formula: C23 H26 Cl2 N4 O4
• SMILES: c1(ccc(cn1)CN(CC)/C(=C(/C(CC(=O)C)c1cccc(c1)Cl)N(=O)=O)N(C)C(=O)C)Cl
• Title of publication: <i>N</i>-{(1<i>Z</i>)-1-[(6-Chloropyridin-3-ylmethyl)(ethyl)amino]-3-(3-chlorophenyl)-2-nitro-5-oxohex-1-enyl}-<i>N</i>-methylacetamide
• Authors of publication: Sun, Chuan-Wen; Wu, Ying; Wang, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3229
• a: 7.7948 ± 0.0013 Å
• b: 12.649 ± 0.002 Å
• c: 13.021 ± 0.002 Å
• α: 91.364 ± 0.003°
• β: 98.765 ± 0.002°
• γ: 107.878 ± 0.003°
• Cell volume: 1204.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes