Information card for entry 2005482

Structure parameters

• Chemical name: (+/-)-cis-1,2-O-Cyclohexylidene-3,4,5,6-tetra-O-benzyl myo-inositol
• Formula: C40 H44 O6
• Calculated formula: C40 H44 O6
• SMILES: [C@H]12[C@H]([C@H]([C@@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC1(O2)CCCCC1.[C@@H]12[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC1(O2)CCCCC1
• Title of publication: 3,4,5,6-Tetra-<i>O</i>-benzyl-<i>cis</i>-1,2-<i>O</i>-cyclohexylidene <i>myo</i>-Inositol
• Authors of publication: Spiers, I. D.; Schwalbe, C. H.; Freeman, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2575 - 2578
• a: 10.608 ± 0.003 Å
• b: 19.147 ± 0.006 Å
• c: 17.448 ± 0.005 Å
• α: 90°
• β: 107.22 ± 0.02°
• γ: 90°
• Cell volume: 3385 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1479
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.1513
• Weighted residual factors for significantly intense reflections: 0.1065
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No