Information card for entry 1501860

Structure parameters

• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: C[C@@](C[C@@](C)(c1ccccc1)O)(c1ccccc1)O
• Title of publication: Direct synthesis of anti-1,3-diols through nonclassical reaction of aryl Grignard reagents with isopropenyl acetate.
• Authors of publication: Jiao, Yinchun; Cao, Chenzhong; Zhou, Zaichun
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 180 - 183
• a: 11.751 ± 0.002 Å
• b: 7.9495 ± 0.0016 Å
• c: 32.608 ± 0.006 Å
• α: 90°
• β: 108.379 ± 0.007°
• γ: 90°
• Cell volume: 2890.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No