Information card for entry 7212295

Structure parameters

• Common name: 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate chloroform solvate
• Chemical name: 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate chloroform solvate
• Formula: C22 H17 Cl5 O8
• Calculated formula: C22 H17 Cl5 O8
• SMILES: OC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H]1O3.C(Cl)(Cl)Cl.OC1[C@@H]2OC3OC([C@H]2OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1O3.C(Cl)(Cl)Cl
• 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: 12.9486 ± 0.0009 Å
• b: 10.2705 ± 0.0007 Å
• c: 18.0529 ± 0.0012 Å
• α: 90°
• β: 101.398 ± 0.001°
• γ: 90°
• Cell volume: 2353.5 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No