Information card for entry 4024086

Structure parameters

• Formula: C49 H50 Cl2 N4 O2 S2
• Calculated formula: C49 H50 Cl2 N4 O2 S2
• SMILES: c1(ccc(cc1)S(c1ccccc1[C@](C#N)(CC)NCc1ccccc1)=O)C.C(Cl)Cl
• Title of publication: Stereoselective Quaternization of α-Amino Phenylacetonitriles Mediated by a Remote Sulfinyl Group
• Authors of publication: José Luis García Ruano; Ana M. Martín-Castro; Francisco Tato; Inés Alonso
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5994 - 6005
• a: 12.5771 ± 0.0007 Å
• b: 11.765 ± 0.0006 Å
• c: 15.0272 ± 0.0008 Å
• α: 90°
• β: 92.852 ± 0.002°
• γ: 90°
• Cell volume: 2220.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No