Information card for entry 7200613

Structure parameters

• Chemical name: 6-O-TOSYL 2,4-O-DIACETYL MYO-INOSITOL 1,3,5 ORTHOFORMATE
• Formula: C18 H20 O10 S
• Calculated formula: C18 H20 O10 S
• SMILES: S(=O)(=O)(OC1[C@@H]2OC3OC([C@H]2OC(=O)C)[C@@H](OC(=O)C)[C@@H]1O3)c1ccc(cc1)C.S(=O)(=O)(OC1[C@H]2OC3OC([C@@H]2OC(=O)C)[C@H](OC(=O)C)[C@H]1O3)c1ccc(cc1)C
• Title of publication: Isostructural molecular strings linked via conserved dipolar (ether) O⋯CO short contacts in conformational polymorphs of racemic 2,4-di-O-acetyl-6-O-tosyl-myo-inositol 1,3,5-orthoesters
• Authors of publication: Manoj, K.; Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1022
• a: 6.206 ± 0.002 Å
• b: 14.602 ± 0.005 Å
• c: 42.099 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3815 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2079
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1852
• 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: No