Information card for entry 1513138

Structure parameters

• Formula: C17 H25 N O2 S
• Calculated formula: C17 H25 N O2 S
• SMILES: S(=O)(=O)(N[C@H]1C2(CCCC2)CC[C@H]1C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1C2(CCCC2)CC[C@@H]1C)c1ccc(cc1)C
• Title of publication: 2-Pyridonate Titanium Complexes for Chemoselectivity. Accessing Intramolecular Hydroaminoalkylation over Hydroamination
• Authors of publication: Chong, Eugene; Schafer, Laurel L.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6002
• a: 10.852 ± 0.002 Å
• b: 11.501 ± 0.002 Å
• c: 12.86 ± 0.002 Å
• α: 90°
• β: 94.93 ± 0.004°
• γ: 90°
• Cell volume: 1599.1 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No