Information card for entry 2006781

Structure parameters

• Formula: C17 H14 F2 O2
• Calculated formula: C17 H14 F2 O2
• SMILES: FC1(F)C(=O)OC1(Cc1ccccc1)Cc1ccccc1
• Title of publication: α,α-Difluoro-β-lactone and its Non-Fluorinated Analog
• Authors of publication: Abboud, Khalil A.; Ocampo, Rogelio; Dolbier Jr, William R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1923 - 1926
• a: 6.154 ± 0.001 Å
• b: 13.484 ± 0.002 Å
• c: 17.732 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No