Information card for entry 7152626

Structure parameters

• Chemical name: 2-Hydroxy-1,1-dimethyl-1,2-dihydrobenzo[cd]indol-1-ium chloride
• Formula: C13 H14 Cl N O
• Calculated formula: C13 H14 Cl N O
• SMILES: [Cl-].OC1[N+](c2cccc3cccc1c23)(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: 9.9646 ± 0.0004 Å
• b: 11.9986 ± 0.0005 Å
• c: 19.3145 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2309.27 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No