Information card for entry 1519467

Structure parameters

• Formula: C14 H22 O6
• Calculated formula: C14 H22 O6
• SMILES: C1(=O)CC[C@](C)([C@H]2CC[C@@](C)([C@@H](C(=O)OCC)O)O2)O1.C1(=O)CC[C@@](C)([C@@H]2CC[C@](C)([C@H](C(=O)OCC)O)O2)O1
• Title of publication: (5,2'-Dimethyl-5'-oxo-octahydro-[2, 2']bifuranyl-5-yl)-hydroxy-acetic acid ethyl ester
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 27
• a: 9.3133 ± 0.0003 Å
• b: 15.4441 ± 0.0004 Å
• c: 9.8424 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1415.69 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No