Information card for entry 2230443

Structure parameters

• Chemical name: 21-(4-Methylphenylsulfonyl)-4,7,13,16-tetraoxa-1,10,21- triazabicyclo[8.8.5]tricosane-19,23-dione
• Formula: C23 H35 N3 O8 S
• Calculated formula: C23 H35 N3 O8 S
• SMILES: S(=O)(=O)(N1CC(=O)N2CCOCCOCCN(CCOCCOCC2)C(=O)C1)c1ccc(cc1)C
• Title of publication: 21-(4-Methylphenylsulfonyl)-4,7,13,16-tetraoxa-1,10,21-triazabicyclo[8.8.5]tricosane-19,23-dione: an <i>N</i>-tosylated macrobicyclic dilactam
• Authors of publication: Ellis, Trevor K.; Clayton, Jr, Stephen M.; Powell, Douglas R.; Taylor, Richard W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1533
• a: 12.807 ± 0.002 Å
• b: 20.096 ± 0.003 Å
• c: 10.3305 ± 0.0017 Å
• α: 90°
• β: 112.949 ± 0.003°
• γ: 90°
• Cell volume: 2448.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes