Information card for entry 1507954

Structure parameters

• Formula: C8 H12 N2 O3
• Calculated formula: C8 H12 N2 O3
• SMILES: O1[C@@H]2C[NH+]3[C@@H]([C@H]2NC(=O)[O-])[C@@H]1CC3
• Title of publication: An efficient synthesis of loline alkaloids.
• Authors of publication: Cakmak, Mesut; Mayer, Peter; Trauner, Dirk
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 543 - 545
• a: 6.5187 ± 0.0005 Å
• b: 8.6895 ± 0.0005 Å
• c: 7.0751 ± 0.0005 Å
• α: 90°
• β: 98.453 ± 0.004°
• γ: 90°
• Cell volume: 396.41 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No