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. 2021 Jul 16;77(Pt 9):867–870. doi: 10.1107/S2056989021007210

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)
V3) 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−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

Computer programs: APEX2 and SAINT (Bruker, 2005), SHELXTL (Sheldrick, 2008), SHELXL2018/3 (Sheldrick, 2015), PLATON (Spek, 2020) and publCIF (Westrip, 2010).