Information card for entry 1501859

Structure parameters

• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: c1ccccc1[C@](C)(C[C@@](C)(c1ccccc1)O)O.c1ccccc1[C@@](C)(C[C@](C)(c1ccccc1)O)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: 11.0138 ± 0.0008 Å
• b: 11.3199 ± 0.0009 Å
• c: 11.6948 ± 0.0009 Å
• α: 90°
• β: 98.794 ± 0.002°
• γ: 90°
• Cell volume: 1440.91 ± 0.19 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: 0.071
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No