Information card for entry 4130028

Structure parameters

• Formula: C16 H16 N2 O5 S
• Calculated formula: C16 H16 N2 O5 S
• SMILES: S(=O)(=O)(N(CC#CC)[C@@H]1C=CC(=O)CC1)c1ccccc1N(=O)=O
• Title of publication: Enantioselective Total Syntheses of Akuammiline Alkaloids (+)-Strictamine, (-)-2(S)-Cathafoline, and (-)-Aspidophylline A.
• Authors of publication: Moreno, Jesus; Picazo, Elias; Morrill, Lucas A.; Smith, Joel M.; Garg, Neil K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 4
• Pages of publication: 1162 - 1165
• a: 8.7745 ± 0.0002 Å
• b: 10.2125 ± 0.0003 Å
• c: 17.6501 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1581.62 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0234
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No