Information card for entry 7200612

Structure parameters

• Chemical name: 4-O-TOSYL 2,6-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: 16.427 ± 0.0017 Å
• b: 6.1377 ± 0.0006 Å
• c: 19.2741 ± 0.0019 Å
• α: 90°
• β: 91.317 ± 0.002°
• γ: 90°
• Cell volume: 1942.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No