Information card for entry 1568766

Structure parameters

• Chemical name: ethyl 5-(4-nitrophenyl)-3-phenylisothiazole-4-carboxylate
• Formula: C9 H7 N O2 S0.5
• Calculated formula: C9 H7 N O2 S0.5
• Title of publication: The effect of the C5-substituent on regioselectivity in the Rh(i)-catalyzed intermolecular transannulation of 1,2,3-thiadiazoles with phenylacetylene
• Authors of publication: Tokareva, Marina A.; Pernik, Indrek; Messerle, Barbara A.; Glukhareva, Tatiana V.; Keaveney, Sinead T.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2772 - 2782
• a: 8.8717 ± 0.0004 Å
• b: 8.9788 ± 0.0004 Å
• c: 10.5747 ± 0.0004 Å
• α: 100.966 ± 0.004°
• β: 100.107 ± 0.004°
• γ: 93.879 ± 0.004°
• Cell volume: 809.68 ± 0.06 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0482
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No