Information card for entry 4105423

Structure parameters

• Formula: C13 H15 N O3 S
• Calculated formula: C13 H15 N O3 S
• SMILES: S=C1O[C@@]([C@@](N1)(C(=O)OC)C)(c1ccccc1)C
• Title of publication: Construction of Contiguous Tetrasubstituted Chiral Carbon Stereocenters via Direct Catalytic Asymmetric Aldol Reaction of α-Isothiocyanato Esters with Ketones
• Authors of publication: Tatsuhiko Yoshino; Hiroyuki Morimoto; Gang Lu; Shigeki Matsunaga; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17082 - 17083
• a: 8.73624 ± 0.00016 Å
• b: 11.8091 ± 0.0002 Å
• c: 12.2419 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1262.96 ± 0.04 ų
• Cell temperature: 98.1 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 significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No