Research Article
Synthesis, Structure, and Cyclocondensation of the 4,4,4-Trifluoro-3,3-dihydroxy-2-methyl-1-(thien-2-yl)-1-butanone with Hydroxylamine and Hydrazine
Table 3
Crystallographic data and structure refinement parameters of 5.
| | Empirical formula | C9H7F3N2S |
| | Formula weight | 232.23 | | Temperature | 293 K | | Wavelength | 0.71073 Å | | Crystal system | Monoclinic | | Space group | P 21/c | | Unit cell dimensions | Å
Å °
Å | | Volume | 1001.41(5) Å3 | | Z | 4 | | Density (calculated) | 1.540 mg/m3 | | F(000) | 472 | | Crystal size | 0.80 × 0.31 × 0.20 mm3 | | Theta range for data collection | 3.13 to 28.27° | | Index ranges | −13 ≤ h ≤ 13, −22 ≤ k ≤ 22, −7 ≤ l ≤ 7 | | Reflections collected | 30951 | | Independent reflections | 2434 [R(int) = 0.0602] | | Completeness to theta = 27.27° | 97.9% | | Refinement method | Full-matrix least-squares on F2 | | Computing | COLLECT, HKL Denzo and Scalepack, SHELXS-97, SHELXL-97 | | Data/restrains/parameters | 2434/0/136 | | Goodness-of-fit on F2 | 1.107 | | Final R indices [I > 2σ(I)] | R1 = 0.0726, wR2 = 0.2332 | | R indices (all data) | R1 = 0.0813, wR2 = 0.2437 | | Largest diff. peak and hole | 0.639 and −0.468 e.Å−3 |
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