Information card for entry 4104396

Structure parameters

• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: O1CCC[C@H]2O[C@@H]3[C@H](O[C@H]([C@H](O)C3)C)C[C@H]12
• Title of publication: Water Overcomes Methyl Group Directing Effects in Epoxide-Opening Cascades
• Authors of publication: Christopher J. Morten; Timothy F. Jamison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6678 - 6679
• a: 10.4928 ± 0.0003 Å
• b: 5.1755 ± 0.0001 Å
• c: 11.2885 ± 0.0003 Å
• α: 90°
• β: 112.412 ± 0.001°
• γ: 90°
• Cell volume: 566.72 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No