Information card for entry 1555119

Structure parameters

• Formula: C12 H15 F N2 O4 S
• Calculated formula: C12 H15 F N2 O4 S
• SMILES: [C@H]1(CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)N(=O)=O)F.[C@@H]1(CCCC[C@@H]1NS(=O)(=O)c1ccc(cc1)N(=O)=O)F
• Title of publication: Generation and Ring Opening of Aziridines in Telescoped Continuous Flow Processes.
• Authors of publication: Hsueh, Nathanael; Clarkson, Guy J.; Shipman, Michael
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3632 - 3635
• a: 6.70613 ± 0.00009 Å
• b: 8.92562 ± 0.00011 Å
• c: 21.9646 ± 0.0003 Å
• α: 90°
• β: 91.7362 ± 0.0013°
• γ: 90°
• Cell volume: 1314.12 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No