Information card for entry 4024171

Structure parameters

• Formula: C28 H30 N2 O4 S
• Calculated formula: C28 H30 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)OCC)C1(C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]([C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OCC)C1(C)C)c1ccc(cc1)C
• Title of publication: An Easy Stereoselective Access to β,γ-Aziridino α-Amino Ester Derivatives via Mannich Reaction of Benzophenone Imines of Glycine Esters with N-Sulfonyl α-Chloroaldimines
• Authors of publication: Loránd Kiss; Sven Mangelinckx; Reijo Sillanpää; Ferenc Fülöp; Norbert De Kimpe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7199 - 7206
• a: 17.3631 ± 0.0009 Å
• b: 8.6187 ± 0.0003 Å
• c: 19.3747 ± 0.001 Å
• α: 90°
• β: 116.673 ± 0.002°
• γ: 90°
• Cell volume: 2590.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No