Information card for entry 2005561

Structure parameters

• Chemical name: 3-[N-(1,2,3,4-tetrahydroquinolinyl)]prop-2-enal
• Formula: C12 H13 N O
• Calculated formula: C12 H13 N O
• SMILES: O=C/C=C/N1CCCc2ccccc12
• Title of publication: Two C-Unsubstituted Enaminals
• Authors of publication: Blake, A. J.; McNab, H.; Monahan, L. C.; Parsons, S.; Stevenson, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2814 - 2818
• a: 8.3438 ± 0.0008 Å
• b: 14.8912 ± 0.0015 Å
• c: 15.5405 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930.9 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0584
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.1229
• Weighted residual factors for significantly intense reflections: 0.0773
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No