Information card for entry 1503157

Structure parameters

• Formula: C21 H33 N3 O5 S Si
• Calculated formula: C21 H33 N3 O5 S Si
• SMILES: c1(c(cccc1)N(=O)=O)S(=O)(=O)N[C@@H]([C@](C#C)(C)NCC=C)CO[Si](C)(C)C(C)(C)C
• Title of publication: Ring opening of a trisubstituted aziridine with amines: regio- and stereoselective formation of substituted 1,2-diamines.
• Authors of publication: Kelley, Brandon T.; Joullié, Madeleine M
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 4244 - 4247
• a: 7.6795 ± 0.0002 Å
• b: 8.1287 ± 0.0002 Å
• c: 21.2564 ± 0.0005 Å
• α: 90°
• β: 99.965 ± 0.001°
• γ: 90°
• Cell volume: 1306.9 ± 0.06 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: 0.0299
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No