Information card for entry 1555122

Structure parameters

• Formula: C11 H14 N2 O2 S
• Calculated formula: C11 H14 N2 O2 S
• SMILES: CC1N(CC(N=1)c1ccccc1)S(=O)(=O)C
• 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: 15.2033 ± 0.0005 Å
• b: 5.10542 ± 0.00013 Å
• c: 15.6074 ± 0.0006 Å
• α: 90°
• β: 108.006 ± 0.004°
• γ: 90°
• Cell volume: 1152.1 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No