Information card for entry 1520758

Structure parameters

• Formula: C22 H33 N O9
• Calculated formula: C22 H33 N O9
• SMILES: O1[C@@H]2[C@H](C=C)[C@@](NC(=O)OC(C)(C)C)([C@@H]3OC(O[C@@H]3[C@]32OC(OC3)(C)C)(C)C)[C@H](O)C1=O.O1[C@H]2[C@@H](C=C)[C@](NC(=O)OC(C)(C)C)([C@H]3OC(O[C@H]3[C@@]32OC(OC3)(C)C)(C)C)[C@@H](O)C1=O
• Title of publication: Formal Synthesis of (±)-Tetrodotoxin via the Oxidative Amidation of a Phenol: On the Structure of the Sato Lactone.
• Authors of publication: Xu, Sanjia; Ciufolini, Marco A.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2424 - 2427
• a: 9.9044 ± 0.001 Å
• b: 11.8847 ± 0.0011 Å
• c: 11.9608 ± 0.0011 Å
• α: 60.57 ± 0.005°
• β: 81.21 ± 0.006°
• γ: 75.803 ± 0.005°
• Cell volume: 1187.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No