Information card for entry 2100613

Structure parameters

• Chemical name: (2Z)-1-(2-hydroxyphenyl)-3-phenyl-1,3-propanedione enol
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O=C(/C=C(\O)c1ccccc1)c1c(O)cccc1
• 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: 27.299 ± 0.002 Å
• b: 5.4343 ± 0.0002 Å
• c: 17.576 ± 0.001 Å
• α: 90°
• β: 116.215 ± 0.002°
• γ: 90°
• Cell volume: 2339.2 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No