Information card for entry 2203752

Structure parameters

• Chemical name: 2-(4–chlorophenyl)-5-methyl-7,8,9,10-tetrahydro-6H- cyclohepta[e][1,3]oxazolo[3,2-a]pyridin-11-ium perchlorate
• Formula: C19 H19 Cl2 N O5
• Calculated formula: C19 H19 Cl2 N O5
• SMILES: Clc1ccc(c2oc3[n+](c2)c2c(c(c3)C)CCCCC2)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 2-(4-Chlorophenyl)-5-methyl-7,8,9,10-tetrahydro-6<i>H</i>-cyclohepta[<i>e</i>][1,3]oxazolo[3,2-<i>a</i>]pyridin-11-ium perchlorate
• 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: o1096 - o1097
• a: 7.894 ± 0.003 Å
• b: 18.492 ± 0.003 Å
• c: 13.271 ± 0.002 Å
• α: 90°
• β: 101.46 ± 0.02°
• γ: 90°
• Cell volume: 1898.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No