Information card for entry 2210073

Structure parameters

• Chemical name: 1-(Azepan-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: [nH]1cc(c2ccccc12)C(=O)C(=O)N1CCCCCC1
• Title of publication: 1-(Azepan-1-yl)-2-(1<i>H</i>-indol-3-yl)ethane-1,2-dione
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3744 - o3746
• a: 22.6214 ± 0.0005 Å
• b: 5.2942 ± 0.0012 Å
• c: 25.309 ± 0.003 Å
• α: 90°
• β: 115.768 ± 0.004°
• γ: 90°
• Cell volume: 2729.7 ± 0.7 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1795
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes