Table 1 Experimental data of compound A and B
From: New bactericide derived from Isatin for treating oilfield reinjection water
Empirical formula | C8H6N2O2 |
|---|---|
Formula weight | 162.15 |
Temperature | 293(2) |
Wavelength (Mo Kα) | 0.71073 |
Crystal system | Monoclinic |
Space group | P2(1) |
Crystal data | |
a (Ǻ) | 3.8800(6) |
b (Ǻ) | 10.180(9) |
c (Ǻ) | 9.0500(6) |
α (º) | 90.00 |
β (º) | 93.90(3) |
γ (º) | 90.00 |
Volume | 356.63(12) |
Z | 2 |
Density (mg/m3) | 1.510 |
Absorption coefficient | 0.112 |
F (000) | 168 |
Crystal size | 0.20 × 0.22 × 0.30 mm3 |
Theta range for data collection (°) | 1.9 to 27.3 |
Index ranges | −4 ≤ h ≤ 5; −13 ≤ k ≤ 12; −11 ≤ l ≤ 12 |
Reflections collected | 3112 |
Independent reflections | 2190 |
Reflections theta (°) | 2.26 to 28.27 |
Absorption correction transmission | 0.9440 to 0.9861 |
Reflections with I ≥ 2σ(I) | 1427 |
Number of parameters | 109 |
Goodness-of-fit on F2 | 1.006 |
Final R indices [I>2 s(I)] | R1 = 0.1884; wR2 = 0.1323 |
R indices (all data) | R1 = 0.0674; wR2 = 0.1027 |
Refine different density | −0.224 to 0.176 |