Information card for entry 7212293

Structure parameters

• Common name: 2,6-di-O-p-bromobenzoyl-myo-inositol 1,3,5-orthoformate dimethyl sulphoxide solvate
• Chemical name: 2,6-di-O-p-bromobenzoyl-myo-inositol 1,3,5-orthoformate dimethyl sulphoxide solvate
• Formula: C23 H22 Br2 O9 S
• Calculated formula: C23 H22 Br2 O9 S
• SMILES: Brc1ccc(C(=O)O[C@H]2C3OC4O[C@@H]2C(O)[C@H](O4)[C@H]3OC(=O)c2ccc(Br)cc2)cc1.S(=O)(C)C.Brc1ccc(C(=O)O[C@@H]2C3OC4O[C@H]2C(O)[C@@H](O4)[C@@H]3OC(=O)c2ccc(Br)cc2)cc1.S(=O)(C)C
• Title of publication: Helical self-assembly of molecules in pseudopolymorphs of racemic 2,6-di-O-(4-halobenzoyl)-myo-inositol 1,3,5-orthoformates: clues for the construction of molecular assemblies for intermolecular acyl transfer reaction
• Authors of publication: Krishnaswamy, Shobhana; Gonnade, Rajesh G.; Shashidhar, Mysore S.; Bhadbhade, Mohan M.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4184
• a: 13.0322 ± 0.0015 Å
• b: 10.2499 ± 0.0011 Å
• c: 18.415 ± 0.002 Å
• α: 90°
• β: 103.579 ± 0.002°
• γ: 90°
• Cell volume: 2391.1 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No