Information card for entry 4113089

Structure parameters

• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: c1(ccccc1)[C@@H]1[C@@H]([C@@H](CC)O)O1
• Title of publication: Highly Enantio- and Diastereoselective One-Pot Synthesis of Acyclic Epoxy Alcohols with Three Contiguous Stereocenters
• Authors of publication: Alice E. Lurain; Aaron Maestri; Ann Rowley Kelly; Patrick J. Carroll; Patrick J. Walsh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13608 - 13609
• a: 8.8433 ± 0.0009 Å
• b: 19.2251 ± 0.0019 Å
• c: 5.7426 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 976.32 ± 0.16 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No