Information card for entry 2200159

Structure parameters

• Chemical name: (4SR,6SR)-6-(2-Phenylethyl)-4-phenyl-1,4,3-oxathiazin-2(6H)-one
• Formula: C17 H17 N O2 S
• Calculated formula: C17 H17 N O2 S
• SMILES: O1C(=O)N=S(CC1CCc1ccccc1)c1ccccc1
• Title of publication: A new heterocylic ring system in (4<i>SR</i>,6<i>SR</i>)-6-(2-phenylethyl)-4-phenyl-1,4,3-oxathiazin-2(6<i>H</i>)-one
• Authors of publication: Schlummer, Björn; Massa, Werner; Bach, Thorsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o252 - o253
• a: 9.0561 ± 0.0004 Å
• b: 11.533 ± 0.0005 Å
• c: 28.0118 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2925.7 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No