Information card for entry 2014010

Structure parameters

• Chemical name: 1,3-Bis[(2,4,6-trimethylbenzenesulfonyl)aminooxy]propane
• Formula: C21 H30 N2 O6 S2
• Calculated formula: C21 H30 N2 O6 S2
• SMILES: S(=O)(=O)(NOCCCONS(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: <i>N</i>,<i>N</i>'-Propylenedioxybis(2,4,6-trimethylbenzenesulfonamide): molecules of unexpected conformation form a molecular ladder built from two independent N—H···O=S hydrogen bonds
• Authors of publication: Wardell, Solange M. S. V.; Rangel e Silva, Marcus V. D.; Prado, Patricia F.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o325 - o327
• a: 5.1689 ± 0.0001 Å
• b: 14.3184 ± 0.0003 Å
• c: 16.1506 ± 0.0004 Å
• α: 98.121 ± 0.001°
• β: 97.963 ± 0.001°
• γ: 99.033 ± 0.001°
• Cell volume: 1152.75 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes