Information card for entry 2209188

Structure parameters

• Chemical name: 3-oxapentane-1,5-diyl bis(p-toluenesulfonate)
• Formula: C18 H22 O7 S2
• Calculated formula: C18 H22 O7 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOS(=O)(=O)c1ccc(cc1)C
• Title of publication: An orthorhombic polymorph of 3-oxapentane-1,5-diyl bis(<i>p</i>-toluenesulfonate)
• Authors of publication: Andrey A. Yakovenko; Jose B. Gallegos; Robert D. Long; Tatiana V. Timofeeva; Mikhail Yu. Antipin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2484 - o2486
• a: 21.914 ± 0.002 Å
• b: 5.6447 ± 0.0006 Å
• c: 15.4723 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1913.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes