Information card for entry 8105135

Structure parameters

• Formula: C12 H9 F O3
• Calculated formula: C12 H9 F O3
• SMILES: Fc1ccc(c2oc(=O)cc(OC)c2)cc1
• Title of publication: Crystal structure of 6-(4-fluorophenyl)-4-methoxy-2H-pyran-2-one, C12H9FO3
• Authors of publication: Obi, Grace; Zamisa, Sizwe J.; Heerden, Fanie R. van
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 445 - 446
• a: 7.1983 ± 0.0006 Å
• b: 7.3732 ± 0.0006 Å
• c: 9.6439 ± 0.0008 Å
• α: 81.489 ± 0.005°
• β: 88.634 ± 0.004°
• γ: 71.065 ± 0.004°
• Cell volume: 478.66 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No