Information card for entry 2010709

Structure parameters

• Chemical name: (±)-7-oxobicyclo[2.2.1]hept-5-ene-2-endo-carboxylic acid
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=C1[C@@H]2[C@H](C[C@H]1C=C2)C(=O)O.O=C1[C@H]2[C@@H](C[C@@H]1C=C2)C(=O)O
• Title of publication: 7-Oxobicyclo[2.2.1]heptane-1-carboxylic acid and (±)-7-oxobicyclo[2.2.1]hept-5-ene-2-<i>endo</i>-carboxylic acid: hydrogen bonding in two norbornyl keto acids
• Authors of publication: Wong, Jesse K.; Macalintal, Rose Ann R.; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 371 - 373
• a: 6.0039 ± 0.0009 Å
• b: 10.5565 ± 0.0014 Å
• c: 22.151 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1403.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes