Information card for entry 7221876

Structure parameters

• Formula: C19 H11 N O2 S
• Calculated formula: C19 H11 N O2 S
• SMILES: s1c(nc2ccccc12)C(=O)C(=O)c1c2ccccc2ccc1
• Title of publication: Metal-free oxidative carbonylation on enaminone CC bond for the cascade synthesis of benzothiazole-containing vicinal diketones
• Authors of publication: Wan, Jie-Ping; Zhou, Youyi; Liu, Yunyun; Sheng, Shouri
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 402
• a: 12.242 ± 0.002 Å
• b: 11.566 ± 0.002 Å
• c: 10.526 ± 0.002 Å
• α: 90°
• β: 93.08 ± 0.03°
• γ: 90°
• Cell volume: 1488.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No