Information card for entry 4029464

Structure parameters

• Formula: C18 H26 N2 O5 S Si
• Calculated formula: C18 H26 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#C)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: 7.1772 ± 0.0005 Å
• b: 7.3897 ± 0.0005 Å
• c: 20.5531 ± 0.0013 Å
• α: 90°
• β: 91.23 ± 0.003°
• γ: 90°
• Cell volume: 1089.83 ± 0.13 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No