Information card for entry 2200478

Structure parameters

• Chemical name: racemic 7-oxabicyclo[2.2.1]heptane-5-exo-iodo-6-endo-hydroxy-2-endo- carboxylic acid-γ-lactone
• Formula: C7 H7 I O3
• Calculated formula: C7 H7 I O3
• SMILES: I[C@H]1[C@H]2O[C@@H]3[C@@H](C(=O)O[C@H]13)C2.I[C@@H]1[C@@H]2O[C@H]3[C@H](C(=O)O[C@@H]13)C2
• Title of publication: Racemic 7-oxabicyclo[2.2.1]heptane-5-<i>exo</i>-iodo-6-<i>endo</i>-hydroxy-2-<i>endo</i>-carboxylic acid-γ-lactone
• Authors of publication: Smith, Graham; Bott, Raymond C.; Jenkins, Ian D.; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o806 - o808
• a: 5.9896 ± 0.0011 Å
• b: 15.5307 ± 0.0015 Å
• c: 8.8471 ± 0.0011 Å
• α: 90°
• β: 106.934 ± 0.012°
• γ: 90°
• Cell volume: 787.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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 all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes