Information card for entry 2209945

Structure parameters

• Chemical name: rac-(R)-2-[(2R,5R)-5-Methyltetrahydrofuran-2-yl]propanoic acid
• Formula: C8 H14 O3
• Calculated formula: C8 H14 O3
• SMILES: O1[C@H](CC[C@H]1C)[C@@H](C)C(=O)O.O1[C@@H](CC[C@@H]1C)[C@H](C)C(=O)O
• Title of publication: <i>rac</i>-(<i>R</i>)-2-[(2<i>R</i>,5<i>R</i>)-5-Methyltetrahydrofuran-2-yl]propanoic acid
• Authors of publication: François Loiseau; Reinhard Neier; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3407 - o3409
• a: 8.74 ± 0.0017 Å
• b: 11.87 ± 0.003 Å
• c: 9.2749 ± 0.0016 Å
• α: 90°
• β: 117.022 ± 0.013°
• γ: 90°
• Cell volume: 857.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0987
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes