Information card for entry 7247074

Structure parameters

• Formula: C16 H17 N3 O3 S
• Calculated formula: C16 H17 N3 O3 S
• SMILES: S(=O)(=O)([O-])CCC[n+]1c2c(n(c1)Cc1ncccc1)cccc2
• Title of publication: Ni(ii)-catalyzed oxidative deamination of benzyl amines with water
• Authors of publication: Pal, Nilay Kumar; Singh, Kuldeep; Patra, Moumita; Yadav, Suman; Pandey, Prabhakar K.; Bera, Jitendra K.
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 6212 - 6217
• a: 16.316 ± 0.0012 Å
• b: 5.3605 ± 0.0004 Å
• c: 17.8044 ± 0.0015 Å
• α: 90°
• β: 102.726 ± 0.003°
• γ: 90°
• Cell volume: 1519 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0687
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No