Information card for entry 4035832

Structure parameters

• Formula: C17 H18 O4 S
• Calculated formula: C17 H18 O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[C@@H]1[C@@H](c2ccccc2O[C@H]1C)O.c1(ccc(cc1)C)S(=O)(=O)[C@H]1[C@H](c2ccccc2O[C@@H]1C)O
• 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: 9.4156 ± 0.0007 Å
• b: 16.2735 ± 0.0013 Å
• c: 10.0456 ± 0.0008 Å
• α: 90°
• β: 100.074 ± 0.002°
• γ: 90°
• Cell volume: 1515.5 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No