Information card for entry 7155347

Structure parameters

• Common name: F-THENA
• Chemical name: 8-Fluoro-1,2,3,4-tetrahydro-1,4-epoxynaphthalene-1-carboxylic acid
• Formula: C20 H20 F N O3
• Calculated formula: C20 H20 F N O3
• SMILES: N([C@@H](Cc1ccccc1)CO)C(=O)[C@@]12c3c(cccc3[C@@H](O1)CC2)F
• Title of publication: F-THENA: a chiral derivatizing agent for the determination of the absolute configuration of secondary aromatic alcohols with a self-validating system.
• Authors of publication: Dolsophon, Kulvadee; Soponpong, Jakapun; Kornsakulkarn, Jittra; Thongpanchang, Chawanee; Prabpai, Samran; Kongsaeree, Palangpon; Thongpanchang, Tienthong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 11002 - 11012
• a: 10.237 ± 0.0003 Å
• b: 10.237 ± 0.0003 Å
• c: 16.675 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.48 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No