Information card for entry 2100680

Structure parameters

• Formula: C22 H19 N O2
• Calculated formula: C22 H19 N O2
• 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: 14.238 ± 0.0003 Å
• b: 14.3109 ± 0.0003 Å
• c: 16.8047 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3424.1 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0721
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.351
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No