Information card for entry 2239180

Structure parameters

• Chemical name: 4-Amino-12-methylsulfonyloxy-[2.2]paracyclophane
• Formula: C17 H19 N O3 S
• Calculated formula: C17 H19 N O3 S
• SMILES: Nc1cc2CCc3ccc(CCc1cc2)cc3OS(=O)(=O)C
• Title of publication: 4-Amino-12-methylsulfonyloxy-[2.2]paracyclophane
• Authors of publication: Meng, Xiangchao; Duan, Wenzeng; Han, Yinfeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o18
• a: 8.017 ± 0.007 Å
• b: 11.734 ± 0.009 Å
• c: 16.131 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1517 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes