Information card for entry 4105299

Structure parameters

• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• SMILES: S(=O)(=O)(NC1(C(=O)OCC)CCC=CC1)c1ccc(cc1)C
• Title of publication: ESI-MS, DFT, and Synthetic Studies on the H2-Mediated Coupling of Acetylene: Insertion of C=X Bonds into Rhodacyclopentadienes and Brønsted Acid Cocatalyzed Hydrogenolysis of Organorhodium Intermediates
• Authors of publication: Vanessa M. Williams; Jong Rock Kong; Byoung Joon Ko; Yogita Mantri; Jennifer S. Brodbelt; Mu-Hyun Baik; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16054 - 16062
• a: 8.5116 ± 0.0006 Å
• b: 8.534 ± 0.0006 Å
• c: 11.9392 ± 0.001 Å
• α: 75.976 ± 0.003°
• β: 82.396 ± 0.003°
• γ: 74.39 ± 0.004°
• Cell volume: 808.26 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1399
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 3.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No