Information card for entry 2006780

Structure parameters

• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: O=C1OC(C1)(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: 21.3183 ± 0.0005 Å
• b: 5.6751 ± 0.0002 Å
• c: 22.505 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2722.73 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No