Information card for entry 7212907

Structure parameters

• Formula: C20 H26 O4 S
• Calculated formula: C20 H26 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC[C@H](Cc1ccc(cc1)OC)C(C)C
• Title of publication: Acid promoted CIDT for the deracemization of dihydrocinnamic aldehydes with Betti's base
• Authors of publication: Rosini, Goffredo; Paolucci, Claudio; Boschi, Francesca; Marotta, Emanuela; Righi, Paolo; Tozzi, Francesco
• Journal of publication: Green Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 1747
• a: 9.3439 ± 0.0008 Å
• b: 13.2412 ± 0.0011 Å
• c: 15.8279 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1958.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No