Table 2. Experimental details.
Crystal data | |
Chemical formula | C14H11NO2 |
M r | 225.24 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 296 |
a, b, c (Å) | 28.290 (5), 3.9052 (7), 20.264 (3) |
β (°) | 105.817 (2) |
V (Å3) | 2154.0 (6) |
Z | 8 |
Radiation type | Mo Kα |
μ (mm−1) | 0.09 |
Crystal size (mm) | 0.75 × 0.19 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART APEXII CCD |
Absorption correction | Multi-scan (SADABS; Bruker, 2005 ▸) |
Tmin, Tmax | 0.830, 0.991 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 19760, 5344, 4453 |
R int | 0.034 |
(sin θ/λ)max (Å−1) | 0.667 |
Refinement | |
R[F2 > 2σ(F 2)], wR(F 2), S | 0.055, 0.146, 1.18 |
No. of reflections | 5344 |
No. of parameters | 325 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.31, −0.24 |