Information card for entry 1507953

Structure parameters

• Formula: C16 H20 N4 O5 S
• Calculated formula: C16 H20 N4 O5 S
• SMILES: S(=O)(=O)(O[C@@H]1CN(CCC=C[C@H]1N=N#N)C(=O)OCc1ccccc1)C
• 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: 6.333 ± 0.0001 Å
• b: 10.3246 ± 0.0002 Å
• c: 26.9497 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1762.12 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No