Information card for entry 1503592

Structure parameters

• Formula: C23.5 H33 Cl I N O6
• Calculated formula: C23.5 H33 Cl I N O6
• SMILES: Ic1c(O[C@H]([C@@]2(N([C@H](OC2)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)C=C)cccc1.ClCCl
• Title of publication: Remote stereocontrol in [3,3]-sigmatropic rearrangements: application to the total synthesis of the immunosuppressant mycestericin g.
• Authors of publication: Fairhurst, Nathan W. G.; Mahon, Mary F.; Munday, Rachel H.; Carbery, David R.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 756 - 759
• a: 10.9498 ± 0.0002 Å
• b: 10.9498 ± 0.0002 Å
• c: 77.5761 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8055.1 ± 0.3 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No