Information card for entry 1517493

Structure parameters

• Formula: C18 H19 N O2 S
• Calculated formula: C18 H19 N O2 S
• SMILES: S(=O)(=O)(N[C@@H]1C=C[C@@H](c2ccccc2)CC1)c1ccccc1.S(=O)(=O)(N[C@H]1C=C[C@H](c2ccccc2)CC1)c1ccccc1
• Title of publication: Regioselective and Diastereoselective Aminoarylation of 1,3-Dienes.
• Authors of publication: Bao, Hongli; Bayeh, Liela; Tambar, Uttam K.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4863 - 4867
• a: 5.6521 ± 0.0001 Å
• b: 23.6399 ± 0.0004 Å
• c: 11.7535 ± 0.0002 Å
• α: 90°
• β: 92.736 ± 0.002°
• γ: 90°
• Cell volume: 1568.65 ± 0.05 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No