Information card for entry 4029929

Structure parameters

• Formula: C21 H21 Br O4
• Calculated formula: C21 H21 Br O4
• SMILES: Brc1ccc(cc1)[C@H]1O[C@H]([C@@H](C1)C(=O)c1ccccc1)CC(=O)OCC.Brc1ccc(cc1)[C@@H]1O[C@@H]([C@H](C1)C(=O)c1ccccc1)CC(=O)OCC
• Title of publication: Diastereoselective Synthesis of Substituted Tetrahydrofurans via Prins Cyclization of Enol Ethers.
• Authors of publication: Gogoi, Paramartha; Das, Vijay K.; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8592 - 8598
• a: 16.043 ± 0.002 Å
• b: 5.0891 ± 0.0007 Å
• c: 24.389 ± 0.003 Å
• α: 90°
• β: 101.335 ± 0.009°
• γ: 90°
• Cell volume: 1952.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2206
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No