Information card for entry 1568765

Structure parameters

• Chemical name: ethyl 4-phenyl-2-(pyrrolidin-1-yl)thiophene-3-carboxylate
• Formula: C17 H19 N O2 S
• Calculated formula: C17 H19 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: 12.8925 ± 0.0004 Å
• b: 7.8461 ± 0.0002 Å
• c: 15.2747 ± 0.0005 Å
• α: 90°
• β: 100.851 ± 0.003°
• γ: 90°
• Cell volume: 1517.5 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.041
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No