Information card for entry 2100683

Structure parameters

• Formula: C15 H17 N O3
• Calculated formula: C15 H17 N O3
• SMILES: N(C(=C1C(=O)CCCC1=O)C)c1cc(OC)ccc1
• 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: 14.0608 ± 0.0003 Å
• b: 6.6407 ± 0.0001 Å
• c: 14.4581 ± 0.0003 Å
• α: 90°
• β: 107.312 ± 0.001°
• γ: 90°
• Cell volume: 1288.85 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No