Information card for entry 8104791

Structure parameters

• Chemical name: (1R,2R,3S,4R)-3-(methoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C9H12O5, C~9~H~12~O~5~
• Formula: C9 H12 O5
• Calculated formula: C9 H12 O5
• SMILES: O1[C@H]2CC[C@@H]1[C@H]([C@H]2C(=O)O)C(=O)OC.O1[C@@H]2CC[C@H]1[C@@H]([C@@H]2C(=O)O)C(=O)OC
• Title of publication: Crystal structure of 3-(methoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C9H12O5
• Authors of publication: Hou, Xuehui; Wang, Qinglong; Wang, Jianling; Li, Aiqin; Ding, Degang; Lv, Quanjian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 3
• Pages of publication: 651 - 652
• a: 5.6537 ± 0.0006 Å
• b: 7.7954 ± 0.0008 Å
• c: 10.6841 ± 0.0009 Å
• α: 102.238 ± 0.008°
• β: 95.381 ± 0.008°
• γ: 90.94 ± 0.009°
• Cell volume: 457.83 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No