Information card for entry 4029472

Structure parameters

• Formula: C19 H28 N2 O5 S Si
• Calculated formula: C19 H28 N2 O5 S Si
• SMILES: c1(c(cccc1)N(=O)=O)S(=O)(=O)N1[C@]([C@H]1CO[Si](C)(C)C(C)(C)C)(C#CC)C
• 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: 9.956 ± 0.0004 Å
• b: 7.927 ± 0.0003 Å
• c: 14.0034 ± 0.0006 Å
• α: 90°
• β: 96.822 ± 0.002°
• γ: 90°
• Cell volume: 1097.34 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No