Information card for entry 1502050

Structure parameters

• Formula: C23 H32 N2 O12 S2
• Calculated formula: C23 H32 N2 O12 S2
• SMILES: S(=O)(=O)(O[C@H]([C@@H]1N(C(=O)O[C@H]2CCN([C@@H]12)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)COS(=O)(=O)C)C.S(=O)(=O)(O[C@@H]([C@H]1N(C(=O)O[C@@H]2CCN([C@H]12)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)COS(=O)(=O)C)C
• Title of publication: Synthesis of (±)-acetylnorloline via stereoselective tethered aminohydroxylation.
• Authors of publication: Hovey, M. Todd; Eklund, Emily J.; Pike, Robert D.; Mainkar, Anshul A.; Scheerer, Jonathan R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1246 - 1249
• a: 21.3138 ± 0.0006 Å
• b: 9.4146 ± 0.0003 Å
• c: 13.7762 ± 0.0004 Å
• α: 90°
• β: 97.58 ± 0.001°
• γ: 90°
• Cell volume: 2740.19 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No