Information card for entry 2236004

Structure parameters

• Chemical name: 2-[(2<i>Z</i>)-Azepan-2-ylidene]-1-(4-nitrophenyl)ethanone
• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: C1CCCCC(=C\C(=O)c2ccc(cc2)N(=O)=O)\N1
• Title of publication: 2-[(2<i>Z</i>)-Azepan-2-ylidene]-1-(4-nitrophenyl)ethanone
• Authors of publication: Mthembu, Siyanda T.; Madeley, Lee G.; de Koning, Charles B.; Michael, Joseph P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2479
• a: 6.7963 ± 0.0003 Å
• b: 8.4054 ± 0.0003 Å
• c: 11.6649 ± 0.0005 Å
• α: 76.508 ± 0.002°
• β: 81.134 ± 0.002°
• γ: 80.596 ± 0.002°
• Cell volume: 634.58 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes