Information card for entry 7223340

Structure parameters

• Formula: C16 H9 N O2 S
• Calculated formula: C16 H9 N O2 S
• SMILES: s1c2c(nc1c1ccccc1)C(=O)Oc1c2cccc1
• Title of publication: Oxidative cross coupling reaction mediated by I2/H2O2: A novel approach for construction of fused thiazole containing coumarin derivatives
• Authors of publication: Khan, Abu Taleb; Belal, Md
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.211 ± 0.0002 Å
• b: 8.9277 ± 0.0002 Å
• c: 9.0926 ± 0.0002 Å
• α: 89.377 ± 0.001°
• β: 82.579 ± 0.001°
• γ: 80.859 ± 0.001°
• Cell volume: 652.53 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No