Information card for entry 4032139

Structure parameters

• Formula: C19 H20 N2 O5 S
• Calculated formula: C19 H20 N2 O5 S
• SMILES: N1(S(=O)(=O)c2ccc(C)cc2)C[C@H](O[C@@H](c2ccc(N(=O)=O)cc2)C1)C=C.N1(S(=O)(=O)c2ccc(C)cc2)C[C@@H](O[C@H](c2ccc(N(=O)=O)cc2)C1)C=C
• Title of publication: Diastereoselective Synthesis of Substituted Morpholines from N-Tethered Alkenols: Total Synthesis of (±)-Chelonin A.
• Authors of publication: Borah, Madhurjya; Borthakur, Upasana; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1330 - 1339
• a: 8.0238 ± 0.0011 Å
• b: 20.185 ± 0.003 Å
• c: 24.621 ± 0.003 Å
• α: 96.566 ± 0.008°
• β: 92.291 ± 0.007°
• γ: 90.483 ± 0.007°
• Cell volume: 3958 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1946
• Residual factor for significantly intense reflections: 0.1468
• Weighted residual factors for significantly intense reflections: 0.3316
• Weighted residual factors for all reflections included in the refinement: 0.3527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No