Information card for entry 7229639

Structure parameters

• Chemical name: 1-(2,2,3-trimethyl-1,3-oxazolidin-5-yl)butane-1,2,3,4-tetrol
• Formula: C10 H21 N O5
• Calculated formula: C10 H21 N O5
• SMILES: C([C@H]([C@H]([C@@H]([C@@H]1CN(C(C)(C)O1)C)O)O)O)O
• Title of publication: Synthesis, crystallisation and thermodynamics of two polymorphs of a new derivative of meglumine: 1-(2,2,3-trimethyl-1,3-oxazolidin-5-yl)-butane-1,2,3,4-tetrol
• Authors of publication: Svärd, Michael; Krishna, Gamidi Rama; Rasmuson, Åke C.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 88
• a: 7.0282 ± 0.0006 Å
• b: 9.9007 ± 0.0008 Å
• c: 17.2379 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.48 ± 0.18 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No