Information card for entry 2005560

Structure parameters

• Chemical name: 3-(di-isopropylamino)prop-2-enal
• Formula: C9 H17 N O
• Calculated formula: C9 H15.588 N O
• SMILES: O=C/C=C/N(C(C)C)C(C)C
• 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: 8.304 ± 0.003 Å
• b: 11.163 ± 0.005 Å
• c: 11.802 ± 0.006 Å
• α: 102.08 ± 0.03°
• β: 98.93 ± 0.03°
• γ: 109.48 ± 0.02°
• Cell volume: 978 ± 0.8 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0897
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections: 0.1844
• Weighted residual factors for significantly intense reflections: 0.1598
• Goodness-of-fit parameter for all reflections: 0.984
• Goodness-of-fit parameter for significantly intense reflections: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No