Information card for entry 7152631

Structure parameters

• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: [O-]C1=C(C2[N+](c3cccc4cccc2c34)(C)C)C(=O)c2ccccc12
• 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: 8.8717 ± 0.0003 Å
• b: 11.5384 ± 0.0003 Å
• c: 15.619 ± 0.0005 Å
• α: 90°
• β: 95.98 ± 0.003°
• γ: 90°
• Cell volume: 1590.14 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No