Information card for entry 2203794

Structure parameters

• Chemical name: 2-(4-chlorophenacyl)oxy-4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
• Formula: C19 H20 Cl N O2
• Calculated formula: C19 H20 Cl N O2
• SMILES: Clc1ccc(C(=O)COc2nc3c(c(c2)C)CCCCC3)cc1
• Title of publication: 2-(4-Chlorophenacyloxy)-4-methyl-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine
• 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: 6
• Pages of publication: o1098 - o1099
• a: 6.2691 ± 0.0016 Å
• b: 9.2424 ± 0.001 Å
• c: 14.926 ± 0.003 Å
• α: 94.39 ± 0.01°
• β: 98.02 ± 0.02°
• γ: 94.56 ± 0.02°
• Cell volume: 850.3 ± 0.3 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: 0.0676
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No