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. 2021 Oct 13;77(Pt 11):1087–1090. doi: 10.1107/S2056989021010215

Table 2. Experimental details.

Crystal data
Chemical formula C16H17NO
M r 239.30
Crystal system, space group Orthorhombic, P b c a
Temperature (K) 296
a, b, c (Å) 7.6699 (4), 11.6080 (6), 30.1431 (17)
V3) 2683.7 (2)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.07
Crystal size (mm) 0.68 × 0.48 × 0.18
 
Data collection
Diffractometer Stoe IPDS 2
Absorption correction Integration (X-RED32; Stoe & Cie, 2002)
T min, T max 0.953, 0.990
No. of measured, independent and observed [I > 2σ(I)] reflections 14869, 2213, 1451
R int 0.081
(sin θ/λ)max−1) 0.583
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.125, 1.00
No. of reflections 2213
No. of parameters 168
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.11, −0.11

Computer programs: X-AREA (Stoe & Cie, 2002), X-RED (Stoe & Cie, 2002), SHELXT2017/1 (Sheldrick, 2015a ), SHELXL2017/1 (Sheldrick, 2015b ), PLATON (Spek, 2020), WinGX (Farrugia, 2012).