Table 1 Crystal data and structure refinement for the stereoisomers of pyribencarb
CCDC | Pyribencarb E | Pyribencarb Z |
|---|---|---|
2,164,198 | 2,164,199 | |
Empirical formula | C18H20ClN3O3 | C18H2OClN3O3 |
Formula weight | 361.82 | 361.82 |
Temperature (K) | 290(1) | 290(1) |
Wavelength (Å) | 0.7107 | 0.7107 |
Crystal system | Triclinic | Monoclinic |
Space group | P − 1 | P21/c |
Unit cell dimensions | ||
(a, b, c (Å), α, β, γ (°)) | a = 8.0729(5), b = 10.1590(6), c = 11.4462(6), α = 77.684(2), β = 83.711(2), γ = 77.840(2) | a = 8.0092(4), b = 10.9729(4), c = 21.7358(11), α = 90, β = 100.109(2), γ = 90 |
Volume (Å3) | 894.50(9) | 1880.58(15) |
Z | 2 | 4 |
Calculated density (Mg/m3) | 1.343 | 1.278 |
Absorption coefficient (mm−1) | 0.236 | 0.224 |
F (000) | 380 | 760 |
θ range (°) | 2.997 to 27.431 | 3.181 to 27.439 |
Limiting indices | − 10 ≤ h ≤ 10, − 13 ≤ k ≤ 13, − 14 ≤ l ≤ 13 | − 10 ≤ h ≤ 10, − 14 ≤ k ≤ 12, − 28 ≤ l ≤ 28 |
Reflections collected / unique | 8765 / 4041 [R(int) = 0.0140] | 18,096 / 4290 [R(int) = 0.0248] |
Completeness to θ = 27.48 (%) | 99.7 | 99.9 |
Refinement method | Full-matrix least-squares on F2 | |
Data/restraints/parameters | 4041/0/230 | 4290/0/230 |
Goodness-of-fit on F2 | 1.107 | 1.090 |
Final R indices [I > 2σ(I)] | R1 = 0.0381, wR2 = 0.1152 | R1 = 0.0328, wR2 = 0.0885 |
R indices (all data) | R1 = 0.0447, wR2 = 0.1210 | R1 = 0.0584, wR2 = 0.1017 |
Largest diff. peak and hole (e Å3) | 0.219 and −0.267 | 0.220 and −0.178 |