Research Article
Crystal and Molecular Structure of 1,1-Bis(methylthio)-5-(4-chlorophenyl)-1,4-pentadien-3-one
Table 1
Crystal data and structure solution details.
| CCDC number | 963549 | Empirical formula | C13 H13 ClOS2 | Formula weight | 557.51 | Wavelength | 1.5418 Å | Crystal system, space group | Monoclinic, C2/ | Unit cell dimensions | (3) , (3) , (2) Å, , | (1)°, | Volume | 2772.1(6) | , calculated density | 4, 1.336 Mg/m3 | Absorption coefficient | 5.096 mm−1 | (000) | 1184 | Crystal size | | Theta range for data collection | 3.65 to 67.93° | Index ranges | −30 ≤ ≤ 28, 0 ≤ ≤ 9, 0 ≤ ≤ 16 | Reflections collected/unique | 2517/2065 | Goodness-of-fit on | 1.059 | Final indices [ > 2 sigma()] | , | indices [all data] | , |
Largest difference peak and hole |
0.386 and −0.387 e· |
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