Information card for entry 1543722

Structure parameters

• Formula: C30 H38 N2 O6 S
• Calculated formula: C30 H38 N2 O6 S
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H]([C@H](C1)c1ccc(cc1C(=O)N1CCCC1)C)C(=O)C)CC(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]([C@H]([C@@H](C1)c1ccc(cc1C(=O)N1CCCC1)C)C(=O)C)CC(=O)OCC)c1ccc(cc1)C
• Title of publication: Rh(III)-Catalyzed C-H Bond Addition/Amine-Mediated Cyclization of Bis-Michael Acceptors.
• Authors of publication: Potter, Tyler J.; Ellman, Jonathan A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3838 - 3841
• a: 12.6105 ± 0.0009 Å
• b: 14.074 ± 0.001 Å
• c: 17.2452 ± 0.0012 Å
• α: 90°
• β: 104.291 ± 0.001°
• γ: 90°
• Cell volume: 2966 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No