Information card for entry 2020641

Structure parameters

• Chemical name: 4-<i>O</i>-Benzoyl-2-<i>O</i>-phenoxycarbonyl-<i>myo</i>-inositol 1,3,5-orthoformate
• Formula: C21 H18 O9
• Calculated formula: C21 H18 O9
• SMILES: O1[C@H]2[C@@H](OC(=O)Oc3ccccc3)[C@H]3O[C@@H]1O[C@H]([C@H]3OC(=O)c1ccccc1)[C@@H]2O.O1[C@@H]2[C@H](OC(=O)Oc3ccccc3)[C@@H]3O[C@H]1O[C@@H]([C@@H]3OC(=O)c1ccccc1)[C@H]2O
• Title of publication: Engineering crystals that facilitate the acyl-transfer reaction: insight from a comparison of the crystal structures of <i>my</i>o-inositol-1,3,5-orthoformate-derived benzoates and carbonates
• Authors of publication: Tamboli, Majid I.; Krishanaswamy, Shobhana; Gonnade, Rajesh G.; Shashidhar, Mysore S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 875 - 881
• a: 14.7254 ± 0.0003 Å
• b: 5.8819 ± 0.0001 Å
• c: 21.151 ± 0.0005 Å
• α: 90°
• β: 99.321 ± 0.001°
• γ: 90°
• Cell volume: 1807.77 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes