Information card for entry 1518048

Structure parameters

• Formula: C15 H14 N2 O S
• Calculated formula: C15 H14 N2 O S
• SMILES: S1N(C(=O)c2ccccc12)C(c1ncccc1)(C)C
• Title of publication: Cu(II)-Mediated C-S/N-S Bond Formation via C-H Activation: Access to Benzoisothiazolones Using Elemental Sulfur.
• Authors of publication: Chen, Fa-Jie; Liao, Gang; Li, Xin; Wu, Jun; Shi, Bing-Feng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5644 - 5647
• a: 11.0001 ± 0.0011 Å
• b: 11.6331 ± 0.0009 Å
• c: 10.9008 ± 0.0012 Å
• α: 90°
• β: 111.062 ± 0.012°
• γ: 90°
• Cell volume: 1301.7 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0691
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No