Information card for entry 2203584

Structure parameters

• Chemical name: 1-(4-Chlorophenacyl)-4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2(1H)- one
• Formula: C19 H20 Cl N O2
• Calculated formula: C19 H20 Cl N O2
• SMILES: Clc1ccc(cc1)C(=O)Cn1c(=O)cc(c2c1CCCCC2)C
• Title of publication: 1-(4-Chlorophenacyl)-4-methyl-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridin-2(1<i>H</i>)-one
• Authors of publication: Dmitry V. Albov; Victor B. Rybakov; Eugene V. Babaev; Leonid A. Aslanov
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o894 - o895
• a: 7.954 ± 0.0007 Å
• b: 8.6902 ± 0.0007 Å
• c: 12.4984 ± 0.0008 Å
• α: 108.342 ± 0.006°
• β: 94.66 ± 0.006°
• γ: 96.76 ± 0.007°
• Cell volume: 807.88 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No