Information card for entry 4515647

Structure parameters

• Chemical name: '(Z)-1-tosyl-2,3,4,7,8,9-hexahydro-1H-azonine'
• Formula: C15 H21 N O2 S
• Calculated formula: C15 H21 N O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1CCCC=CCCC1
• Title of publication: Selectivity in Olefin-Intervened Macrocyclic Ring-Closing Metathesis
• Authors of publication: Liu, Ruzhang; Ge, Hua; Chen, Kuanwei; Xue, Huaiguo
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5574
• a: 16.125 ± 0.001 Å
• b: 6.8205 ± 0.0004 Å
• c: 13.1663 ± 0.0008 Å
• α: 90°
• β: 96.287 ± 0.002°
• γ: 90°
• Cell volume: 1439.33 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No