Information card for entry 1545442

Structure parameters

• Formula: C22 H25 N5 O4 S
• Calculated formula: C22 H25 N5 O4 S
• SMILES: S1(=O)(=O)N(Cc2n(nnc2CNc2c1cccc2)Cc1ccccc1)C(=O)OC(C)(C)C
• 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: 20.31 ± 0.003 Å
• b: 9.9126 ± 0.0015 Å
• c: 22.301 ± 0.004 Å
• α: 90°
• β: 105.025 ± 0.002°
• γ: 90°
• Cell volume: 4336.3 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No