Information card for entry 7152636

Structure parameters

• Chemical name: 1!-Methyl-2!,4!-dihydro-1!H-spiro(indene-2,3!-naphtho[1,8-bc]azepine)-1,3-dione
• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: O=C1C2(CN(c3cccc4cccc(c34)C2)C)C(=O)c2c1cccc2
• 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: 15.9448 ± 0.0012 Å
• b: 7.743 ± 0.0006 Å
• c: 26.4365 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3263.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No