Information card for entry 4120684

Structure parameters

• Formula: C11 H14 N2 O4 S
• Calculated formula: C11 H14 N2 O4 S
• SMILES: S(=O)(=O)(N/C=C(NC(=O)OC)/c1ccccc1)C
• Title of publication: Stereoselective 1,3-Insertions of Rhodium(II) Azavinyl Carbenes.
• Authors of publication: Chuprakov, Stepan; Worrell, Brady T.; Selander, Nicklas; Sit, Rakesh K.; Fokin, Valery V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 1
• Pages of publication: 195 - 202
• a: 5.0497 ± 0.0005 Å
• b: 9.2653 ± 0.001 Å
• c: 13.2307 ± 0.0016 Å
• α: 90°
• β: 98.504 ± 0.007°
• γ: 90°
• Cell volume: 612.22 ± 0.12 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: 0.0451
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No