Information card for entry 7152629

Structure parameters

• Chemical name: 1-(1,1-dimethyl-1,2-dihydrobenzo[cd]indol-1-ium-2-yl)-4,4- dimethyl-2,6-dioxocyclohexan-1-ide
• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: c12cccc3cccc(c13)C(C1=C([O-])CC(CC1=O)(C)C)[N+]2(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: 9.6118 ± 0.0004 Å
• b: 10.0248 ± 0.0006 Å
• c: 18.7717 ± 0.001 Å
• α: 90°
• β: 103.18 ± 0.003°
• γ: 90°
• Cell volume: 1761.13 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No