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. 2019 Nov 29;75(Pt 12):1940–1946. doi: 10.1107/S2056989019015779

Table 5. Experimental details.

Crystal data
Chemical formula C11H10N2O
M r 186.21
Crystal system, space group Monoclinic, P21/n
Temperature (K) 150
a, b, c (Å) 7.1507 (3), 8.8177 (4), 15.4602 (7)
β (°) 97.914 (2)
V3) 965.52 (7)
Z 4
Radiation type Cu Kα
μ (mm−1) 0.68
Crystal size (mm) 0.32 × 0.31 × 0.12
 
Data collection
Diffractometer Bruker D8 VENTURE PHOTON 100 CMOS
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.83, 0.92
No. of measured, independent and observed [I > 2σ(I)] reflections 6896, 1812, 1679
R int 0.030
(sin θ/λ)max−1) 0.610
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.033, 0.086, 1.06
No. of reflections 1812
No. of parameters 168
H-atom treatment All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.18, −0.19

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2012) and SHELXTL (Sheldrick, 2008).