Information card for entry 1568768

Structure parameters

• Chemical name: ethyl 2-(cyclopentanecarbonothioyl)-3-phenylbutanoate
• Formula: C17 H21 N O2 S
• Calculated formula: C17 H21 N O2 S
• 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: 9.7409 ± 0.0001 Å
• b: 7.7066 ± 0.0001 Å
• c: 21.1913 ± 0.0002 Å
• α: 90°
• β: 91.38 ± 0.001°
• γ: 90°
• Cell volume: 1590.35 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0802
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No