Information card for entry 4022541

Structure parameters

• Formula: C23 H26 O5
• Calculated formula: C23 H26 O5
• SMILES: [C@H]1(C[C@H]([C@H]([C@H](C(c2ccccc2)c2ccccc2)O1)OC(=O)C)OC(=O)C)C.[C@@H]1(C[C@@H]([C@@H]([C@@H](C(c2ccccc2)c2ccccc2)O1)OC(=O)C)OC(=O)C)C
• Title of publication: A Versatile Indium Trichloride Mediated Prins-Type Reaction to Unsaturated Heterocycles
• Authors of publication: Adrian P. Dobbs; Sebastien J. J. Guesné; Saša Martinovič; Simon J. Coles; Michael B. Hursthouse
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7880 - 7883
• a: 16.1985 ± 0.0017 Å
• b: 8.4695 ± 0.0006 Å
• c: 15.9185 ± 0.0012 Å
• α: 90°
• β: 110.969 ± 0.001°
• γ: 90°
• Cell volume: 2039.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1512
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No