Information card for entry 2007506

Structure parameters

• Formula: C6 H9 O7 P
• Calculated formula: C6 H9 O7 P
• SMILES: P12(=O)OC3C(O)C(O2)C(O)C(O1)C3O
• Title of publication: <i>myo</i>-Inositol 1,3,5-Bicyclic Phosphate
• Authors of publication: Neidle, Stephen; Gaffney, Piers R.J.; Reese, Colin B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1191 - 1192
• a: 9.2892 ± 0.0006 Å
• b: 9.0724 ± 0.0005 Å
• c: 9.5328 ± 0.0012 Å
• α: 90°
• β: 96.15 ± 0.006°
• γ: 90°
• Cell volume: 798.76 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.0927
• Goodness-of-fit parameter for all reflections: 0.576
• Goodness-of-fit parameter for significantly intense reflections: 0.609
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No