Information card for entry 2100682

Structure parameters

• Formula: C15 H17 N O3
• Calculated formula: C15 H17 N O3
• SMILES: COc1ccc(cc1)NC(=C1C(=O)CCCC1=O)C
• Title of publication: Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones
• Authors of publication: V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: 1112 - 1120
• a: 7.72 ± 0.0002 Å
• b: 8.9566 ± 0.0003 Å
• c: 9.5777 ± 0.0003 Å
• α: 93.83 ± 0.002°
• β: 92.083 ± 0.002°
• γ: 105.755 ± 0.002°
• Cell volume: 634.92 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0581
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No