Information card for entry 2018072

Structure parameters

• Common name: cyclic dihydroxyacetone phosphate (cDHAP) dimethyl acetal
• Chemical name: 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinane-2-ol
• Formula: C5 H11 O6 P
• Calculated formula: C5 H11 O6 P
• SMILES: P1(=O)(OCC(OC)(OC)CO1)O
• Title of publication: Acidic and anionic forms of 1,3-cyclic dihydroxyacetone phosphate (cDHAP) dimethyl acetal
• Authors of publication: Ślepokura, Katarzyna; Mitaszewska, Irmina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o161 - o165
• a: 6.859 ± 0.002 Å
• b: 7.114 ± 0.003 Å
• c: 8.939 ± 0.003 Å
• α: 89.13 ± 0.03°
• β: 76 ± 0.03°
• γ: 81.18 ± 0.03°
• Cell volume: 418.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes