Information card for entry 2238362

Structure parameters

• Chemical name: <i>N</i>-Butanoyl-<i>N</i>-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide
• Formula: C18 H18 Cl N O4
• Calculated formula: C18 H18 Cl N O4
• SMILES: CCCC(=O)N(C1=C(Cl)C(=O)c2c(C1=O)cccc2)C(=O)CCC
• Title of publication: <i>N</i>-Butanoyl-<i>N</i>-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide
• Authors of publication: Butcher, Ray J.; Berhe, Solomon; Anderson, Alan J.; Bakare, Oladapo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1230
• a: 8.1717 ± 0.001 Å
• b: 8.3117 ± 0.001 Å
• c: 14.6841 ± 0.0015 Å
• α: 93.119 ± 0.009°
• β: 98.369 ± 0.01°
• γ: 118.043 ± 0.012°
• Cell volume: 862.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1143
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes