Information card for entry 2239059

Structure parameters

• Chemical name: <i>N</i>-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-<i>N</i>-propionylpropionamide
• Formula: C16 H14 Cl N O4
• Calculated formula: C16 H14 Cl N O4
• SMILES: CCC(=O)N(C1=C(Cl)C(=O)c2c(C1=O)cccc2)C(=O)CC
• Title of publication: <i>N</i>-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-<i>N</i>-propionylpropionamide
• Authors of publication: Idris, Nabil; Butcher, Ray J.; Bakare, Oladapo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o102
• a: 8.1362 ± 0.0009 Å
• b: 8.2254 ± 0.0009 Å
• c: 12.4471 ± 0.0011 Å
• α: 98.105 ± 0.008°
• β: 92.297 ± 0.008°
• γ: 116.821 ± 0.011°
• Cell volume: 730.88 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes