Information card for entry 1546423

Structure parameters

• Formula: C13 H13 N O3 S
• Calculated formula: C13 H13 N O3 S
• SMILES: S1(=O)(=O)N=C(C(=C2CCC2)CO1)c1ccccc1
• Title of publication: Rh(II)-Catalyzed Chemoselective Oxidative Amination and Cyclization Cascade of 1-(Arylethynyl)cycloalkyl)methyl Sulfamates.
• Authors of publication: Pan, Dong; Wei, Yin; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3584 - 3587
• a: 5.4587 ± 0.001 Å
• b: 9.1326 ± 0.0016 Å
• c: 24.374 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1215.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No