Information card for entry 2100615

Structure parameters

• Chemical name: (2Z)-1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione enol
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O=C(/C=C(\O)c1ccccc1)c1c(O)ccc(c1)C
• 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: 17.602 ± 0.001 Å
• b: 6.8423 ± 0.0002 Å
• c: 21.662 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2609 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No