Information card for entry 4127394

Structure parameters

• Formula: C22 H23 N O4 S
• Calculated formula: C22 H23 N O4 S
• Title of publication: Enantioselective Synthesis of α-Allyl Amino Esters via Hydrogen-Bond-Donor Catalysis.
• Authors of publication: Bendelsmith, Andrew J.; Kim, Seohyun Chris; Wasa, Masayuki; Roche, Stéphane P; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11414 - 11419
• a: 5.1729 ± 0.0002 Å
• b: 10.545 ± 0.0004 Å
• c: 35.9696 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1962.08 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No