Information card for entry 2203929

Structure parameters

• Chemical name: 1-(4-Chlorophenacyl)-4-methyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin- 2(1H)-one
• Formula: C20 H22 Cl N O2
• Calculated formula: C20 H22 Cl N O2
• SMILES: Clc1ccc(cc1)C(=O)Cn1c(=O)cc(c2c1CCCCCC2)C
• Title of publication: 1-(4-Chlorophenacyl)-4-methyl-5,6,7,8,9,10-hexahydrocycloocta[<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: 7
• Pages of publication: o1219 - o1221
• a: 8.239 ± 0.003 Å
• b: 9.115 ± 0.003 Å
• c: 12.42 ± 0.01 Å
• α: 111.2 ± 0.04°
• β: 93.8 ± 0.04°
• γ: 96.76 ± 0.03°
• Cell volume: 857.6 ± 0.9 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: 0.0835
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No