Information card for entry 1514317

Structure parameters

• Common name: ubsc16
• Formula: C32 H42 N2 O6 S2
• Calculated formula: C32 H42 N2 O6 S2
• SMILES: COc1ccc2c(c1)CC(N2S(=O)(=O)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)CNS(=O)(=O)c1ccc(cc1)C
• Title of publication: Copper-Catalyzed Alkene Diamination: Synthesis of Chiral 2-Aminomethyl Indolines and Pyrrolidines.
• Authors of publication: Turnpenny, Benjamin W.; Chemler, Sherry R.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1786 - 1793
• a: 14.942 ± 0.003 Å
• b: 17.41 ± 0.003 Å
• c: 20.949 ± 0.004 Å
• α: 68.999 ± 0.004°
• β: 69.324 ± 0.004°
• γ: 75.701 ± 0.004°
• Cell volume: 4714.5 ± 1.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.11
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No