Information card for entry 7131710

Structure parameters

• Formula: C17 H24 N4 O6
• Calculated formula: C17 H24 N4 O6
• Title of publication: Reversible interconversion of pharmaceutical salt polymorphs facilitated by mechanical methods.
• Authors of publication: Ma, Liulei; Zheng, Qixuan; Unruh, Daniel K.; Hutchins, Kristin M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 50
• Pages of publication: 7779 - 7782
• a: 5.06945 ± 0.00011 Å
• b: 9.75039 ± 0.00014 Å
• c: 19.4424 ± 0.0003 Å
• α: 85.4911 ± 0.0012°
• β: 88.8333 ± 0.0015°
• γ: 77.8317 ± 0.0015°
• Cell volume: 936.51 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No