Information card for entry 2001553

Structure parameters

• Formula: C19 H25 F O2
• Calculated formula: C19 H25 F O2
• SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)F)C
• Title of publication: Three monofluorinated small molecules: <i>ortho</i>-fluorophenylglycine, methyl 4-(fluorocarbonyl)benzoate and 16α-fluoro-α-estradiol 3-methyl ether
• Authors of publication: Burns, J. H.; Hagaman, E. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1393 - 1396
• a: 6.057 ± 0.002 Å
• b: 8.968 ± 0.002 Å
• c: 29.354 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1594.5 ± 0.7 ų
• Cell temperature: 300 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for significantly intense reflections: 1.36
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No