Information card for entry 2224892

Structure parameters

• Chemical name: 6-Fluoro-4-oxochroman-2-carboxylic acid
• Formula: C10 H7 F O4
• Calculated formula: C10 H7 F O4
• SMILES: Fc1cc2C(=O)C[C@H](Oc2cc1)C(=O)O
• Title of publication: 6-Fluoro-4-oxochroman-2-carboxylic acid
• Authors of publication: Chen, Pei; Qian, Shan; Shi, Zhe-Qin; Wu, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o274
• a: 5.3472 ± 0.0011 Å
• b: 12.748 ± 0.003 Å
• c: 12.785 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 871.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes