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. 2021 Jun 30;77(Pt 7):755–758. doi: 10.1107/S2056989021006435

Table 2. Experimental details.

Crystal data
Chemical formula C15H12N2O2
M r 252.28
Crystal system, space group Orthorhombic, P212121
Temperature (K) 100
a, b, c (Å) 6.5690 (8), 12.7956 (15), 14.1278 (16)
V3) 1187.5 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.38 × 0.21 × 0.14
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2014)
No. of measured, independent and observed [I ≥ 2u(I)] reflections 18798, 2095, 1759
R int 0.107
(sin θ/λ)max−1) 0.596
 
Refinement
R[F2 > 2σ(F 2)], wR(F 2), S 0.044, 0.091, 1.09
No. of reflections 2095
No. of parameters 176
No. of restraints 1
H-atom treatment All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.24, −0.28

Computer programs: APEX2 and SAINT (Bruker, 2014), olex2.solve (Bourhis et al., 2015), olex2.refine (Bourhis et al., 2015) and OLEX2 (Dolomanov et al., 2009).