Information card for entry 7212303

Structure parameters

• Common name: 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate acetonitrile solvate
• Chemical name: 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate acetonitrile solvate
• Formula: C23 H19 Cl2 N O8
• Calculated formula: C23 H19 Cl2 N O8
• 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: 12.074 ± 0.01 Å
• b: 9.861 ± 0.008 Å
• c: 20.003 ± 0.016 Å
• α: 90°
• β: 94.894 ± 0.013°
• γ: 90°
• Cell volume: 2373 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No