Information card for entry 1507393

Structure parameters

• Formula: C21 H24 O8 S2
• Calculated formula: C21 H24 O8 S2
• SMILES: S(=O)(=O)(OC[C@H]1OC(O[C@H]1[C@H]1O[C@@H]1S(=O)(=O)c1ccccc1)(C)C)c1ccc(cc1)C
• Title of publication: Chemistry of epoxysulfones: straightforward synthesis of versatile chiral building blocks.
• Authors of publication: Díez, David; Benéitez, M Templo; Marcos, Isidro S.; Garrido, N. M.; Basabe, P.; Sanz, F.; Broughton, Howard B.; Urones, Julio G.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 4361 - 4364
• a: 5.408 ± 0.0011 Å
• b: 8.242 ± 0.002 Å
• c: 13.494 ± 0.003 Å
• α: 96.4 ± 0.03°
• β: 97.35 ± 0.03°
• γ: 104.99 ± 0.03°
• Cell volume: 569.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for all reflections: 0.769
• Goodness-of-fit parameter for significantly intense reflections: 0.955
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No