Information card for entry 1518274

Structure parameters

• Formula: C18 H28 Br N O4 S Si
• Calculated formula: C18 H28 Br N O4 S Si
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C(=O)[C@H](C[C@H]1CO[Si](C)(C)C(C)(C)C)Br
• Title of publication: Robust Synthesis of N-Sulfonylazetidine Building Blocks via Ring Contraction of α-Bromo N-Sulfonylpyrrolidinones.
• Authors of publication: Kern, Nicolas; Felten, Anne-Sophie; Weibel, Jean-Marc; Pale, Patrick; Blanc, Aurélien
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6104
• a: 7.0702 ± 0.0006 Å
• b: 12.6435 ± 0.0005 Å
• c: 12.345 ± 0.001 Å
• α: 90°
• β: 95.852 ± 0.003°
• γ: 90°
• Cell volume: 1097.79 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1248
• 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