Information card for entry 4029465

Structure parameters

• Formula: C17 H20 N2 O5 S
• Calculated formula: C17 H20 N2 O5 S
• SMILES: S(=O)(=O)(N[C@@H](C(Oc1ccccc1)(C)C)C)c1c(N(=O)=O)cccc1
• Title of publication: Possible Reason for the Unusual Regioselectivity in Nucleophilic Ring Opening of Trisubstituted Aziridines under Mildly Basic Conditions.
• Authors of publication: Kelley, Brandon T.; Carroll, Patrick; Joullié, Madeleine M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5121 - 5133
• a: 6.1282 ± 0.0012 Å
• b: 8.0712 ± 0.0016 Å
• c: 36.366 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.7 ± 0.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 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 all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No