Skip to main content
. 1998 Dec;42(12):3225–3233. doi: 10.1128/aac.42.12.3225

TABLE 3.

Crystal data and refinement statistics for X-ray crystal structures of compounds 3b and 3ca

Parameter 3b (SD) 3c (SD)
Unit cell
a (Å) 8.9531 (9) 4.7893 (4)
b (Å) 23.374 (2) 10.8709 (10)
c (Å) 8.862 (9) 30.040 (3)
 α (°) 90 90
 β (°) 112.271 (2) 92.474 (2)
 γ (°) 90 90
Space group P21/c P21/c
Unit cell vol (Å3) 1,717.4 (3) 1,562.5 (2)
Z 4 4
θ range for data collection (°) 1.74 to 24.99 1.36 to 28.27
Limiting indices −11 ≤ h ≤11 −6 ≤ h ≤ 6
−17 ≤ k ≤ 31 −8 ≤ k ≤ 14
−11 ≤ l ≤ 11 −39 ≤ l ≤ 37
Reflections collected 8,167 8,744
Independent reflections (Rint) 2,990 (0.0676) 3,507 (0.0486)
Data/restraints/parameters 2,990/0/194 3,507/0/183
Goodness of fit on F2 1.029 1.095
Final R indices [I>2ς(I)] R1, 0.0578; wR2, 0.0856 R1, 0.0666; wR2, 0.1384
R indices (all data) R1, 0.1207; wR2, 0.1028 R1, 0.1114; wR2, 0.1569
Absorption coefficient (mm−1) 0.310 0.338
Max, min transmission 0.4894, 0.4456 0.8356, 0.6542
Extinction coefficient 0.0023 (6) 0.0004 (11)
Largest difference peaks (eÅ−3)b 0.227, −0.204 0.279, −0.211
a

Data were collected at 22°C (λ = 0.71073 Å), refined by using full-matrix least-squares refinement on F2, and corrected for absorption by using semiempirical psi-scan data. Rint = Σ|Fo2 − <Fo2|/Σ|Fo2|, F1 = Σ‖Fo| − |Fc‖/Σ|Fo|. R1 = Σ‖Fo| − |Fc‖/Σ|Fo|. wR3 = {Σ[w(Fo2 − Fc2)2]/Σ[w(Fo2)2]}1/2. GooF = S = {Σ[w(Fo2 − FFc2)2]/(n − p)}1/2, where n is reflections and p is parameters. 

b

eÅ, −3, electrons/Å3