Information card for entry 4107688

Structure parameters

• Formula: C13 H17 N O4 S
• Calculated formula: C13 H17 N O4 S
• SMILES: [C@@H]12CCO[C@]1(CCOS(=O)(=O)N2)Cc1ccccc1
• Title of publication: Catalytic Metallonitrene/Alkyne Metathesis: A Powerful Cascade Process for the Synthesis of Nitrogen-Containing Molecules
• Authors of publication: Aaron R. Thornton; Simon B. Blakey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5020 - 5021
• a: 6.6794 ± 0.0003 Å
• b: 9.7679 ± 0.0005 Å
• c: 20.0851 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1310.43 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No