Information card for entry 2204063

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5-methyl-6,7,8,9,10,11- hexahydrocycloocta[e][1,3]oxazolo[3,2-a]pyridin-12-ium perchlorate
• Formula: C20 H21 Cl2 N O5
• Calculated formula: C20 H21 Cl2 N O5
• SMILES: Clc1ccc(c2c[n+]3c(o2)cc(c2c3CCCCCC2)C)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 2-(4-Chlorophenyl)-5-methyl-6,7,8,9,10,11-hexahydrocycloocta[<i>e</i>][1,3]oxazolo[3,2-<i>a</i>]pyridin-12-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: 8
• Pages of publication: o1301 - o1302
• a: 7.8301 ± 0.0009 Å
• b: 18.6827 ± 0.0019 Å
• c: 13.884 ± 0.0014 Å
• α: 90°
• β: 103.013 ± 0.009°
• γ: 90°
• Cell volume: 1978.9 ± 0.4 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: 0.0744
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes