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. 2021 May 28;77(Pt 6):653–657. doi: 10.1107/S2056989021005387

Table 2. Experimental details.

Crystal data
Chemical formula C20H23NO2
M r 309.39
Crystal system, space group Orthorhombic, P212121
Temperature (K) 173
a, b, c (Å) 6.1313 (2), 7.3710 (2), 38.1143 (11)
V3) 1722.53 (9)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.08
Crystal size (mm) 0.31 × 0.29 × 0.29
 
Data collection
Diffractometer Rigaku Saturn 724+ CCD
Absorption correction Numerical (CrystalClear-SM Expert; Rigaku, 2009)
T min, T max 0.985, 0.985
No. of measured, independent and observed [I > 2σ(I)] reflections 16094, 3877, 3614
R int 0.021
(sin θ/λ)max−1) 0.660
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.036, 0.080, 1.05
No. of reflections 3877
No. of parameters 212
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.16, −0.15
Absolute structure Flack x determined using 1346 quotients [(I +)−(I )]/[(I +)+(I )] (Parsons et al., 2013)
Absolute structure parameter 0.1 (4)

Computer programs: CrystalClear-SM Expert (Rigaku, 2009), SHELXT2014 (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).