Information card for entry 2240727

Structure parameters

• Chemical name: 1-(2-Methyl-1,2,3,4-tetrahydroquinolin-4-yl)azepan-2-one
• Formula: C16 H22 N2 O
• Calculated formula: C16 H22 N2 O
• SMILES: O=C1N([C@@H]2C[C@@H](Nc3c2cccc3)C)CCCCC1.O=C1N([C@H]2C[C@H](Nc3c2cccc3)C)CCCCC1
• Title of publication: Crystal structure of <i>cis</i>-1-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)azepan-2-one
• Authors of publication: Pradeep, P. S.; Naveen, S.; Kumara, M. N.; Mahadevan, K. M.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o981 - o982
• a: 9.164 ± 0.0017 Å
• b: 13.1687 ± 0.0018 Å
• c: 11.988 ± 0.002 Å
• α: 90°
• β: 96.825 ± 0.011°
• γ: 90°
• Cell volume: 1436.4 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes