Information card for entry 4511822

Structure parameters

• Formula: C7 H17 N O5
• Calculated formula: C7 H17 N O5
• SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC
• Title of publication: “Predicting” Crystal Forms of Pharmaceuticals Using Hydrogen Bond Propensities: Two Test Cases
• Authors of publication: Nauha, Elisa; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4364
• a: 4.819 ± 0.006 Å
• b: 5.131 ± 0.006 Å
• c: 9.627 ± 0.011 Å
• α: 104.662 ± 0.013°
• β: 93.985 ± 0.014°
• γ: 92.586 ± 0.014°
• Cell volume: 229.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0365
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No