Information card for entry 1545443

Structure parameters

• Formula: C10 H10 N2 O2 S
• Calculated formula: C10 H10 N2 O2 S
• SMILES: S1(=O)(=O)NCC#CCNc2c1cccc2
• Title of publication: 2-Aminobenzenesulfonamide-Containing Cyclononyne as Adjustable Click Reagent for Strain-Promoted Azide-Alkyne Cycloaddition.
• Authors of publication: Kaneda, Kyosuke; Naruse, Risa; Yamamoto, Syota
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1096 - 1099
• a: 9.067 ± 0.003 Å
• b: 8.352 ± 0.003 Å
• c: 13.405 ± 0.004 Å
• α: 90°
• β: 90.005 ± 0.005°
• γ: 90°
• Cell volume: 1015.1 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No