Information card for entry 7152635

Structure parameters

• Chemical name: 1-Ethyl-2-methyl-1,2-dihydronaphtho[1,8-bc]azepine-3,3(4H)-dicarbonitrile
• Formula: C18 H17 N3
• Calculated formula: C18 H17 N3
• SMILES: N1(c2cccc3cccc(c23)CC(C1C)(C#N)C#N)CC
• 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: 15.0771 ± 0.0005 Å
• b: 6.6633 ± 0.0002 Å
• c: 15.52 ± 0.0006 Å
• α: 90°
• β: 109.378 ± 0.004°
• γ: 90°
• Cell volume: 1470.86 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No