Information card for entry 2005323

Structure parameters

• Chemical name: 2,4,6-tri-O-benzyl-myo-inositol
• Formula: C27 H30 O6
• Calculated formula: C27 H28 O6
• SMILES: OC1[C@@H](OCC2CCCCC2)[C@H](O)C([C@@H]([C@@H]1OCC1CCCCC1)O)OCC1CCCCC1.OC1[C@H](OCC2CCCCC2)[C@@H](O)C([C@H]([C@H]1OCC1CCCCC1)O)OCC1CCCCC1
• Title of publication: 2,4,6-Tri-<i>O</i>-benzyl-<i>myo</i>-inositol
• Authors of publication: Graingeot, V.; Brigando, C.; Benlian, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2283 - 2285
• a: 18.244 ± 0.006 Å
• b: 5.403 ± 0.002 Å
• c: 24.48 ± 0.008 Å
• α: 90°
• β: 106.94 ± 0.05°
• γ: 90°
• Cell volume: 2308.3 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for significantly intense reflections: 2.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No