Information card for entry 4112833

Structure parameters

• Chemical name: 1-Benzyl-3-(2-oxo-oxazolidine-3-carbonyl)pyridinium bromide
• Formula: C16 H15 Br N2 O3
• Calculated formula: C16 H15 Br N2 O3
• Title of publication: Cation-π Interactions of a Thiocarbonyl Group and a Carbonyl Group with a Pyridinium Nucleus
• Authors of publication: Shinji Yamada; Tomoko Misono; Seiji Tsuzuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9862 - 9872
• a: 13.312 ± 0.003 Å
• b: 9.675 ± 0.003 Å
• c: 14.273 ± 0.003 Å
• α: 90°
• β: 94.679 ± 0.015°
• γ: 90°
• Cell volume: 1832.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections: 0.2483
• Weighted residual factors for significantly intense reflections: 0.2174
• Goodness-of-fit parameter for all reflections: 1.366
• Goodness-of-fit parameter for significantly intense reflections: 1.365
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No