Information card for entry 7158083

Structure parameters

• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• Title of publication: Catalyst-controlled divergent transformations of <i>N</i>-sulfonyl-1,2,3-triazoles into isoquinolin-3-ones and 2-aminoindanones.
• Authors of publication: Lee, Kyu Ree; Jung, Da Jung; Ahn, Subin; Kim, Ji Won; Lee, Sang-Gi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5093 - 5097
• a: 9.4401 ± 0.0002 Å
• b: 9.786 ± 0.0002 Å
• c: 10.7338 ± 0.0002 Å
• α: 64.5184 ± 0.001°
• β: 74.1018 ± 0.0011°
• γ: 69.7646 ± 0.001°
• Cell volume: 830.67 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No