Information card for entry 4107689

Structure parameters

• Formula: C10 H17 N O4 S
• Calculated formula: C10 H17 N O4 S
• SMILES: [C@H]12CCCO[C@@]1(CCOS(=O)(=O)N2)CC=C.[C@@H]12CCCO[C@]1(CCOS(=O)(=O)N2)CC=C
• 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: 27.957 ± 0.007 Å
• b: 7.6891 ± 0.0017 Å
• c: 11.327 ± 0.002 Å
• α: 90°
• β: 98.949 ± 0.013°
• γ: 90°
• Cell volume: 2405.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2518
• Residual factor for significantly intense reflections: 0.1341
• Weighted residual factors for significantly intense reflections: 0.2789
• Weighted residual factors for all reflections included in the refinement: 0.3531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No