Information card for entry 4038035

Structure parameters

• Formula: C8 H13 N O4
• Calculated formula: C8 H13 N O4
• SMILES: O1[C@@H]2C[C@H]([NH+]3[C@@H]2C[C@@H]1C3)C(=O)[O-].O
• Title of publication: Design and Synthesis of Backbone-Fused, Conformationally Constrained Morpholine-Proline Chimeras.
• Authors of publication: Hocine, Sofiane; Berger, Gilles; Hanessian, Stephen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 6
• Pages of publication: 4237 - 4247
• a: 5.312 ± 0.002 Å
• b: 11.535 ± 0.005 Å
• c: 13.242 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 811.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1054
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No