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. 2017 Aug 25;73(Pt 9):1372–1374. doi: 10.1107/S2056989017012142

Table 3. Experimental details.

Crystal data
Chemical formula C15H18N2O2S
M r 290.37
Crystal system, space group Orthorhombic, P212121
Temperature (K) 173
a, b, c (Å) 5.5322 (2), 7.8707 (3), 32.9092 (14)
V3) 1432.94 (10)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.23
Crystal size (mm) 0.28 × 0.10 × 0.09
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2014)
T min, T max 0.690, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 11035, 2536, 2302
R int 0.046
(sin θ/λ)max−1) 0.595
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.034, 0.072, 1.04
No. of reflections 2536
No. of parameters 181
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.20, −0.19
Absolute structure Flack x determined using 839 quotients [(I +) − (I )]/[(I +) + (I )] (Parsons et al., 2013)
Absolute structure parameter 0.05 (5)

Computer programs: APEX2 (Bruker, 2014), SAINT (Bruker, 2014), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), DIAMOND (Brandenburg, 2010), SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010).