Information card for entry 2016963

Structure parameters

• Chemical name: 6-<i>O</i>-acryloyl-2-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate
• Formula: C17 H16 O8
• Calculated formula: C17 H16 O8
• SMILES: C=CC(=O)O[C@H]1[C@@H]2O[C@@H]3O[C@H]1[C@@H]([C@H]([C@H]2OC(=O)c1ccccc1)O3)O
• Title of publication: Two modes of O—H···O hydrogen bonding utilized in dimorphs of racemic 6-<i>O</i>-acryloyl-2-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate
• Authors of publication: Krishnaswamy, Shobhana; Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o54 - o57
• a: 13.813 ± 0.004 Å
• b: 19.279 ± 0.005 Å
• c: 5.9801 ± 0.0015 Å
• α: 90°
• β: 96.665 ± 0.004°
• γ: 90°
• Cell volume: 1581.7 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes