Information card for entry 8101580

Structure parameters

• Formula: C16 H9 F O4
• Calculated formula: C16 H9 F O4
• SMILES: Fc1ccc(C(=C/2c3ccccc3C(=O)OC2=O)/O)cc1
• Title of publication: Crystal structure of 4-(α-hydroxy-p-fluorobenzyl)isochroman- 1,3-dione, C~16~H~9~FO~4~
• Authors of publication: Kakou-Yao, R.; Saba, A.; Ebby, N.; Aycard, J. P.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 4
• Pages of publication: 483 - 484
• a: 15.173 ± 0.001 Å
• b: 6.069 ± 0.001 Å
• c: 14.344 ± 0.001 Å
• α: 90 ± 0.01°
• β: 110.074 ± 0.001°
• γ: 90 ± 0.01°
• Cell volume: 1240.6 ± 0.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.174
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No