Table 2. Experimental details.
Crystal data | |
Chemical formula | 2C17H12N2O3·H2O |
M r | 602.59 |
Crystal system, space group | Monoclinic, C2/c |
Temperature (K) | 296 |
a, b, c (Å) | 14.835 (7), 6.453 (2), 28.000 (11) |
β (°) | 93.505 (10) |
V (Å3) | 2675.4 (18) |
Z | 4 |
Radiation type | Mo Kα |
μ (mm−1) | 0.11 |
Crystal size (mm) | 0.83 × 0.31 × 0.04 |
Data collection | |
Diffractometer | Bruker APEXII CCD |
Absorption correction | Multi-scan (SADABS; Bruker, 2009 ▸) |
T min, T max | 0.638, 0.955 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 36005, 2369, 1263 |
R int | 0.129 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.061, 0.190, 1.07 |
No. of reflections | 2369 |
No. of parameters | 213 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.22, −0.19 |