Information card for entry 2015100

Structure parameters

• Chemical name: 4,6-di-O-benzyl-myo-inositol 1,3,5-orthoformate
• Formula: C21 H22 O6
• Calculated formula: C21 H22 O6
• SMILES: O1[C@@H]2C(O)[C@@H]3OC1OC([C@@H]3OCc1ccccc1)[C@H]2OCc1ccccc1
• Title of publication: O—H···O-bridged dimers linked <i>via</i> C—H···O and C—H···π interactions in 4,6-di-<i>O</i>-benzyl-<i>myo</i>-inositol 1,3,5-orthoformate
• Authors of publication: K. Manoj; S. Devaraj; R. G. Gonnade; M. M. Bhadbhade; M. S. Shashidhar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o628 - o630
• a: 9.0511 ± 0.0011 Å
• b: 10.0953 ± 0.0012 Å
• c: 10.6586 ± 0.0013 Å
• α: 68.849 ± 0.002°
• β: 81.453 ± 0.002°
• γ: 87.433 ± 0.002°
• Cell volume: 898.18 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes