Information card for entry 7152630

Structure parameters

• Formula: C19 H19 N3 O3
• Calculated formula: C19 H19 N3 O3
• SMILES: O=C1N(C(=O)N(C([O-])=C1C1[N+](c2cccc3cccc1c23)(C)C)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: 8.336 ± 0.0004 Å
• b: 8.7036 ± 0.0003 Å
• c: 12.122 ± 0.0006 Å
• α: 89.456 ± 0.003°
• β: 85.19 ± 0.002°
• γ: 65.248 ± 0.003°
• Cell volume: 795.56 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No