Information card for entry 7155773

Structure parameters

• Formula: C16 H8 Cl N O2 S
• Calculated formula: C16 H8 Cl N O2 S
• SMILES: Clc1c2C(=O)/C(Sc2ccc1)=C1/C(=O)Nc2c1cccc2
• Title of publication: Facile synthesis of benzo[b]thiophenes via metal-free radical-triggered intramolecular C-S bond formation
• Authors of publication: Jiang, Bo; Fan, Wei; Chen, KuongYuen; Chen, Qi-Peng; Li, Guigen
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 3.828 ± 0.0002 Å
• b: 13.3111 ± 0.0011 Å
• c: 25.038 ± 0.002 Å
• α: 90°
• β: 90.919 ± 0.001°
• γ: 90°
• Cell volume: 1275.64 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No