Information card for entry 4035833

Structure parameters

• Formula: C17 H18 O4 S
• Calculated formula: C17 H18 O4 S
• SMILES: S(=O)(=O)([C@@H]1[C@@H](Oc2ccccc2[C@@H]1O)C)c1ccc(C)cc1.S(=O)(=O)([C@H]1[C@H](Oc2ccccc2[C@H]1O)C)c1ccc(C)cc1
• Title of publication: Stereocontrolled Synthesis of 3-Sulfonyl Chroman-4-ols.
• Authors of publication: Chang, Meng-Yang; Tsai, Yu-Lin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6798 - 6804
• a: 15.4645 ± 0.0014 Å
• b: 18.338 ± 0.0016 Å
• c: 5.4053 ± 0.0004 Å
• α: 90°
• β: 93.229 ± 0.003°
• γ: 90°
• Cell volume: 1530.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No