Information card for entry 2201736

Structure parameters

• Chemical name: 3-Methoxy-1-(4-methoxyphenyl)-4,4-bis(methylsulfoxy)azetidin-2-one
• Formula: C13 H17 N O7 S2
• Calculated formula: C13 H17 N O7 S2
• SMILES: N1(c2ccc(OC)cc2)C(=O)C(OC)C1(S(=O)(=O)C)S(=O)(=O)C
• Title of publication: 3-Methoxy-1-(4-methoxyphenyl)-4,4-bis(methylsulfoxy)azetidin-2-one
• Authors of publication: Deschamps, Jeffrey R.; McCain, Melodie; Konaklieva, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o36 - o37
• a: 8.0552 ± 0.0001 Å
• b: 11.668 ± 0.0001 Å
• c: 18.3257 ± 0.0002 Å
• α: 95.079 ± 0.001°
• β: 102.171 ± 0.001°
• γ: 93.226 ± 0.001°
• Cell volume: 1672.1 ± 0.03 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes