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. 2022 Jun 7;78(Pt 7):687–690. doi: 10.1107/S205698902200576X

Table 2. Experimental details.

Crystal data
Chemical formula C9H10ClNO2
M r 199.63
Crystal system, space group Monoclinic, P21/c
Temperature (K) 172
a, b, c (Å) 10.0939 (5), 9.6423 (5), 10.2799 (5)
β (°) 115.531 (2)
V3) 902.83 (8)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.39
Crystal size (mm) 0.29 × 0.25 × 0.09
 
Data collection
Diffractometer Bruker D8 QUEST PHOTON 3 diffractometer
Absorption correction Numerical (SADABS; Krause et al., 2015)
T min, T max 0.91, 0.97
No. of measured, independent and observed [I > 2σ(I)] reflections 43210, 2871, 2508
R int 0.034
(sin θ/λ)max−1) 0.726
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.032, 0.091, 1.10
No. of reflections 2871
No. of parameters 123
No. of restraints 1
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.38, −0.21

Computer programs: APEX3 and SAINT (Bruker, 2020), SHELXT (Sheldrick, 2015a ), SHELXL2018/1 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2012) and SHELXTL (Sheldrick, 2008).