Information card for entry 2020642

Structure parameters

• Chemical name: 4-<i>O</i>-Benzoyl-2-<i>O</i>-phenoxythiocarbonyl-<i>myo</i>-inositol 1,3,5-orthoformate
• Formula: C21 H18 O8 S
• Calculated formula: C21 H18 O8 S
• SMILES: S=C(O[C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@H](OC(=O)c1ccccc1)[C@@H](O3)[C@@H]2O)Oc1ccccc1.S=C(O[C@H]1[C@H]2O[C@H]3O[C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](O3)[C@H]2O)Oc1ccccc1
• 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: 14.5888 ± 0.0007 Å
• b: 6.044 ± 0.0003 Å
• c: 21.5364 ± 0.0012 Å
• α: 90°
• β: 100.216 ± 0.002°
• γ: 90°
• Cell volume: 1868.86 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.091
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes