Information card for entry 1513137

Structure parameters

• Formula: C31 H39 N O2 S
• Calculated formula: C31 H39 N O2 S
• SMILES: S(=O)(=O)(N[C@H]1C(c2ccccc2)(CC[C@H]1C)c1ccccc1)c1ccc(C)cc1.C1CCCCC1.S(=O)(=O)(N[C@@H]1C(c2ccccc2)(CC[C@@H]1C)c1ccccc1)c1ccc(C)cc1.C1CCCCC1
• 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: 10.6913 ± 0.0009 Å
• b: 11.55 ± 0.001 Å
• c: 12.416 ± 0.001 Å
• α: 73.755 ± 0.002°
• β: 72.091 ± 0.002°
• γ: 66.422 ± 0.002°
• Cell volume: 1315.33 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0425
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No