Information card for entry 7152632

Structure parameters

• Chemical name: 1-(1!,1!-Diethyl-1!,2!-dihydrobenzo[cd]indol-1!-ium-2!-yl)-4,6- dioxo-1,3-dioxan-5-ide
• Formula: C21 H23 N O4
• Calculated formula: C21 H23 N O4
• SMILES: O=C1OC(OC([O-])=C1C1[N+](c2cccc3cccc1c23)(CC)CC)(C)C
• Title of publication: Models for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes: salts and zwitterions from 1-dimethylamino-naphthalene-8-carbaldehyde.
• Authors of publication: Lari, Alberth; Pitak, Matuesz B.; Coles, Simon J.; Rees, Gregory J.; Day, Stephen P.; Smith, Mark E.; Hanna, John V.; Wallis, John D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 38
• Pages of publication: 7763 - 7779
• a: 10.1338 ± 0.0003 Å
• b: 16.0686 ± 0.0005 Å
• c: 10.9554 ± 0.0004 Å
• α: 90°
• β: 95.661 ± 0.003°
• γ: 90°
• Cell volume: 1775.23 ± 0.1 ų
• Cell temperature: 150 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No