Information card for entry 4031716

Structure parameters

• Formula: C13 H24 N2 O3 S
• Calculated formula: C13 H24 N2 O3 S
• SMILES: S(CC[C@H]1N[C@@](COC1=O)(C(=O)NC(C)(C)C)C)C
• Title of publication: Multicomponent Cascade Reactions of Unprotected Ketoses and Amino Acids - Access to a Defined Configured Quaternary Stereogenic Center.
• Authors of publication: Richter, Celin; Nguyen Trung, Minh; Mahrwald, Rainer
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10849 - 10865
• a: 6.0282 ± 0.0003 Å
• b: 14.1182 ± 0.0006 Å
• c: 18.3287 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.91 ± 0.15 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: 0.026
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0667
• 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