Information card for entry 2011834

Structure parameters

• Chemical name: N-(tolyl-p-sulfonyl)-3-aza-1,5-bis(tolyl-p-sulfonyloxy)pentane
• Formula: C25 H29 N O8 S3
• Calculated formula: C25 H29 N O8 S3
• SMILES: S(=O)(=O)(N(CCOS(=O)(=O)c1ccc(cc1)C)CCOS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Tritosylate of diethanolamine
• Authors of publication: Yoon, Il; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 321 - 322
• a: 11.3887 ± 0.001 Å
• b: 22.0576 ± 0.0019 Å
• c: 11.7301 ± 0.001 Å
• α: 90°
• β: 113.33 ± 0.001°
• γ: 90°
• Cell volume: 2705.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes