Information card for entry 1506550

Structure parameters

• Formula: C9 H14 O4
• Calculated formula: C9 H14 O4
• SMILES: [C@@H]1(CC[C@]2([C@@]1(C)O)CCOC2=O)O.[C@H]1(CC[C@@]2([C@]1(C)O)CCOC2=O)O
• Title of publication: Samarium diiodide-catalyzed diastereoselective pinacol couplings.
• Authors of publication: Aspinall, Helen C.; Greeves, Nicholas; Valla, Carine
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 1919 - 1922
• a: 9.9387 ± 0.0013 Å
• b: 11.7542 ± 0.0016 Å
• c: 15.485 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1809 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No