Information card for entry 7152265

Structure parameters

• Formula: C17 H21 N O3 S
• Calculated formula: C17 H21 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H](c2occc2)CCC[C@H]1C)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](c2occc2)CCC[C@@H]1C)c1ccc(cc1)C
• Title of publication: Furanyl cyclic amines: a diastereoselective synthesis of 2,6-syn-disubstituted piperidines under thermodynamic control.
• Authors of publication: O'Brien, Matthew; Leach, Andrew; Armstrong, Roly J.; Chong, Keting; Sheridan, Ross
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2392 - 2394
• a: 19.0051 ± 0.0004 Å
• b: 11.4052 ± 0.0002 Å
• c: 15.91 ± 0.0003 Å
• α: 90°
• β: 109.528 ± 0.001°
• γ: 90°
• Cell volume: 3250.23 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No