Information card for entry 1502488

Structure parameters

• Formula: C19 H22 N2 O8 S
• Calculated formula: C19 H22 N2 O8 S
• SMILES: S(=O)(=O)(O[C@@H]1CCC(=O)N2[C@H]1CC[C@H]2[C@H]1OC(=O)[C@H](C1)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(O[C@H]1CCC(=O)N2[C@@H]1CC[C@@H]2[C@@H]1OC(=O)[C@@H](C1)C)c1ccc(N(=O)=O)cc1
• Title of publication: Concise asymmetric total synthesis of 9-epi-sessilifoliamide J.
• Authors of publication: Tuo, Shi-Chuan; Ye, Jian-Liang; Wang, Ai-E; Huang, Su-Yu; Huang, Pei-Qiang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5270 - 5273
• a: 6.271 ± 0.002 Å
• b: 11.677 ± 0.004 Å
• c: 14.082 ± 0.004 Å
• α: 91.928 ± 0.005°
• β: 101.251 ± 0.005°
• γ: 99.162 ± 0.005°
• Cell volume: 996.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No