Information card for entry 7110402

Structure parameters

• Chemical name: 5-(1,2-dihydro-1,1-dimethylbenzo(cd)indolium-2-yl)- 2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ide
• Formula: C19 H19 N O4
• Calculated formula: C19 H19 N O4
• SMILES: O=C1OC(OC([O-])=C1C1[N+](c2cccc3cccc1c23)(C)C)(C)C
• Title of publication: Addition of nucleophiles to electron-deficient alkenes: structural studies on the incipient reaction and the zwitterionic intermediate
• Authors of publication: Bell, Paul C.; Wallis, John D.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 257
• a: 9.918 ± 0.003 Å
• b: 12.7145 ± 0.0009 Å
• c: 12.2801 ± 0.0008 Å
• α: 90°
• β: 90.989 ± 0.01°
• γ: 90°
• Cell volume: 1548.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.0906
• Goodness-of-fit parameter for all reflections: 0.892
• Goodness-of-fit parameter for significantly intense reflections: 0.999
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No