Information card for entry 7209201

Structure parameters

• Common name: 1,4-di-O-benzoyl-myo-inositol
• Formula: C20 H20 O8
• Calculated formula: C20 H20 O8
• SMILES: O(C1[C@H](O)[C@H](O)C(OC(=O)c2ccccc2)[C@H](O)[C@H]1O)C(=O)c1ccccc1.O(C1[C@@H](O)[C@@H](O)C(OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1
• Title of publication: Weak becomes strong: remarkable strength of C‒H⋯π hydrogen bond in the presence of O‒H⋯O hydrogen bonds in the crystal stabilization
• Authors of publication: Sureshan, Kana M.; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 1676
• a: 14.385 ± 0.004 Å
• b: 11.708 ± 0.004 Å
• c: 10.799 ± 0.003 Å
• α: 90°
• β: 98.286 ± 0.006°
• γ: 90°
• Cell volume: 1799.8 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No