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. 2016 Jan 27;72(Pt 2):253–256. doi: 10.1107/S2056989016001444

Table 2. Experimental details.

Crystal data
Chemical formula C17H15ClN2O4
M r 346.76
Crystal system, space group Monoclinic, P21/c
Temperature (K) 103
a, b, c (Å) 8.9221 (6), 9.1927 (7), 20.3446 (16)
β (°) 93.829 (2)
V3) 1664.9 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.25
Crystal size (mm) 0.50 × 0.25 × 0.25
 
Data collection
Diffractometer R-AXIS RAPID
Absorption correction empirical (NUMABS; Higashi, 2002)
T min, T max 0.755, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 57969, 5052, 4312
R int 0.042
(sin θ/λ)max−1) 0.714
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.113, 1.11
No. of reflections 5052
No. of parameters 219
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.49, −0.31

Computer programs: CrystalClear (Rigaku/MSC, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and Mercury (Macrae et al., 2006).