Information card for entry 2018070

Structure parameters

• Common name: cyclic dihydroxyacetone phosphate (cDHAP) dimethyl acetal cyclohexylammonium salt monohydrate
• Chemical name: cyclohexylammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphinane-2-olate monohydrate
• Formula: C11 H26 N O7 P
• Calculated formula: C11 H26 N O7 P
• SMILES: P1(=O)(OCC(OC)(OC)CO1)[O-].[NH3+]C1CCCCC1.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: 7.064 ± 0.002 Å
• b: 8.475 ± 0.004 Å
• c: 13.966 ± 0.006 Å
• α: 102.48 ± 0.03°
• β: 92.58 ± 0.03°
• γ: 99.96 ± 0.03°
• Cell volume: 801.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes