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. 2014 Aug 6;70(Pt 9):121–123. doi: 10.1107/S1600536814017711

Table 2. Experimental details.

Crystal data
Chemical formula C14H15ClN2O4
M r 310.73
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 11.4117 (4), 16.1679 (7), 7.8201 (3)
β (°) 103.382 (2)
V3) 1403.66 (10)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.29
Crystal size (mm) 0.28 × 0.18 × 0.16
 
Data collection
Diffractometer Bruker D8 Quest CMOS
Absorption correction Multi-scan (SADABS; Bruker, 2014)
T min, T max 0.681, 0.747
No. of measured, independent and observed [I > 2σ(I)] reflections 15441, 6627, 5116
R int 0.028
(sin θ/λ)max−1) 0.862
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.046, 0.114, 1.06
No. of reflections 6627
No. of parameters 192
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.58, −0.36

Computer programs: APEX2 and SAINT (Bruker, 2014), SHELXS97 and SHELXL2013 (Sheldrick, 2008), SHELXLE (Hübschle et al., 2011), ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae et al., 2006), publCIF (Westrip, 2010) and enCIFer (Allen et al., 2004).