Information card for entry 4030321

Structure parameters

• Common name: Compound_1a
• Chemical name: gene191
• Formula: C10 H13 N O2 S
• Calculated formula: C10 H13 N O2 S
• SMILES: [C@@H]1(CCS(=O)(=O)N1C)c1ccccc1
• Title of publication: An Experimental and Computational Study of the Diastereoselective Alkylations of 3-Substituted gamma-Sultams.
• Authors of publication: Fauber, Benjamin P.; Clagg, Kyle; Gibbons, Paul; Rene, Olivier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 685
• a: 6.4713 ± 0.0002 Å
• b: 6.9416 ± 0.0002 Å
• c: 11.6404 ± 0.0004 Å
• α: 90°
• β: 101.765 ± 0.002°
• γ: 90°
• Cell volume: 511.92 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No