Information card for entry 7152890

Structure parameters

• Chemical name: (2Z)-2-(5-fluoro-2-{2-(phenylsulfonyl)ethyl}benzyl)but-2-ene-1,4-diol
• Formula: C19 H21 F O4 S
• Calculated formula: C19 H21 F O4 S
• SMILES: S(=O)(=O)(CCc1c(C/C(=C/CO)CO)cc(F)cc1)c1ccccc1
• Title of publication: Asymmetric synthesis of carbocycles: use of intramolecular conjugate displacement.
• Authors of publication: Sreedharan, Dinesh T.; Clive, Derrick L. J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 3128 - 3144
• a: 5.7115 ± 0.0001 Å
• b: 15.4417 ± 0.0003 Å
• c: 19.7977 ± 0.0004 Å
• α: 90°
• β: 95.9719 ± 0.0008°
• γ: 90°
• Cell volume: 1736.59 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No