Information card for entry 4132361

Structure parameters

• Formula: C16 H25 N5 O7 S
• Calculated formula: C16 H25 N5 O7 S
• SMILES: [C@@H]1(C[C@@H]2C[C@H](CC3=CC(=O)NC(=O)N3)[NH+]=C3N2[C@H](CN3)[C@H]1C)OS(=O)(=O)[O-].CO
• Title of publication: Short Total Synthesis of [¹⁵N₅]-Cylindrospermopsins from ¹⁵NH₄Cl Enables Precise Quantification of Freshwater Cyanobacterial Contamination.
• Authors of publication: Mailyan, Artur K.; Chen, Joanna L.; Li, Weiwei; Keller, Arturo A.; Sternisha, Shawn M.; Miller, Brian G.; Zakarian, Armen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 18
• Pages of publication: 6027 - 6032
• a: 9.881 ± 0.011 Å
• b: 9.166 ± 0.01 Å
• c: 11.04 ± 0.012 Å
• α: 90°
• β: 110.96 ± 0.02°
• γ: 90°
• Cell volume: 933.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No