Information card for entry 2203344

Structure parameters

• Chemical name: (1SR,2SR,4SR)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Formula: C7 H8 O3
• Calculated formula: C7 H8 O3
• SMILES: O1[C@@H]2[C@H](C[C@H]1C=C2)C(=O)O.O1[C@H]2[C@@H](C[C@@H]1C=C2)C(=O)O
• Title of publication: (1<i>SR</i>,2<i>SR</i>,4<i>SR</i>)-7-Oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Authors of publication: Gartenmann Dickson, Lukas; Hauser, Jürg; Blaser, Adrian; Reymond, Jean-Louis; Bürgi, Hans-Beat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o381 - o382
• a: 5.239 ± 0.004 Å
• b: 23.709 ± 0.019 Å
• c: 5.669 ± 0.005 Å
• α: 90°
• β: 111.708 ± 0.013°
• γ: 90°
• Cell volume: 654.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes