Information card for entry 1567719

Structure parameters

• Formula: C14 H11 N O S
• Calculated formula: C14 H11 N O S
• SMILES: S1N(C(=O)c2c1cccc2)Cc1ccccc1
• Title of publication: Ligand-free access to benzisothiazolones and benzisoselenazolones through NiFe ₂ O ₄ catalyzed concomitant annulation of 2-halobenzanilides with chalcogens and their late-stage transformations
• Authors of publication: Dhara, Samiran; Saha, Moumita; Das, Asish R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 19501 - 19513
• a: 9.6609 ± 0.0007 Å
• b: 6.3361 ± 0.0005 Å
• c: 19.6298 ± 0.0014 Å
• α: 90°
• β: 96.172 ± 0.003°
• γ: 90°
• Cell volume: 1194.62 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No