Information card for entry 2243735

Structure parameters

• Chemical name: 1,2-Bis(4-fluorophenyl)-1-hydroxy-2,3,8-trimethoxyacenaphthene
• Formula: C27 H22 F2 O4
• Calculated formula: C27 H22 F2 O4
• SMILES: Fc1ccc([C@]2(OC)c3c(OC)ccc4ccc(OC)c(c34)[C@]2(O)c2ccc(F)cc2)cc1.Fc1ccc([C@@]2(OC)c3c(OC)ccc4ccc(OC)c(c34)[C@@]2(O)c2ccc(F)cc2)cc1
• Title of publication: Crystal structure of 1,2-bis(4-fluorophenyl)-1-hydroxy-2,3,8-trimethoxyacenaphthene: formation of a five-membered intramolecular O—H···O hydrogen-bonded ring
• Authors of publication: Iitsuka, Hiroaki; Li, Kun; Kobayashi, Miyuki; Iida, Kikuko; Yonezawa, Noriyuki; Okamoto, Akiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 175 - 179
• a: 10.14886 ± 0.00018 Å
• b: 11.1827 ± 0.0002 Å
• c: 11.6411 ± 0.0002 Å
• α: 66.724 ± 0.001°
• β: 77.693 ± 0.001°
• γ: 63.613 ± 0.001°
• Cell volume: 1086.06 ± 0.04 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes