Information card for entry 2100614

Structure parameters

• Chemical name: (2Z)-1-(2-hydroxy-5-chlorophenyl)-3-phenyl-1,3-propanedione enol
• Formula: C15 H11 Cl O3
• Calculated formula: C15 H11 Cl O3
• SMILES: Clc1ccc(O)c(C(=O)/C=C(O)/c2ccccc2)c1
• Title of publication: π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)
• Authors of publication: V. Bertolasi; L. Pretto; G. Gilli; P. Gilli
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 850 - 863
• a: 13.932 ± 0.001 Å
• b: 5.3108 ± 0.0002 Å
• c: 17.878 ± 0.001 Å
• α: 90°
• β: 105.137 ± 0.003°
• γ: 90°
• Cell volume: 1276.9 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0832
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No