Information card for entry 1513532

Structure parameters

• Formula: C16 H23 N O4 S
• Calculated formula: C16 H23 N O4 S
• SMILES: S1(=O)(=O)OCC[C@@]23[C@@]4(C=C(C)C=C([C@H]34)C)[C@@H]([C@H]([C@@H]2N1)C)OC
• Title of publication: Rhodium(II)-catalyzed alkyne amination of homopropargylic sulfamate esters: stereoselective synthesis of functionalized norcaradienes by arene cyclopropanation.
• Authors of publication: Brawn, Ryan A.; Zhu, Kaicheng; Panek, James S.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 74 - 77
• a: 7.8564 ± 0.0002 Å
• b: 10.2682 ± 0.0003 Å
• c: 10.0915 ± 0.0003 Å
• α: 90°
• β: 103.955 ± 0.001°
• γ: 90°
• Cell volume: 790.06 ± 0.04 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: 0.0231
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No