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. 2015 Nov 28;71(Pt 12):1542–1544. doi: 10.1107/S2056989015022434

Table 2. Experimental details.

Crystal data
Chemical formula C23H25N3O4
M r 407.46
Crystal system, space group Orthorhombic, P212121
Temperature (K) 173
a, b, c (Å) 9.5276 (2), 10.0030 (2), 21.9495 (7)
V3) 2091.89 (9)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.09
Crystal size (mm) 0.31 × 0.17 × 0.12
 
Data collection
Diffractometer Nonius KappaCCD
Absorption correction
No. of measured, independent and observed [I > 2σ(I)] reflections 5878, 3423, 1983
R int 0.070
(sin θ/λ)max−1) 0.705
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.053, 0.106, 1.02
No. of reflections 3423
No. of parameters 273
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.19, −0.20

Computer programs: KappaCCD Server Software (Nonius, 1997), DENZO and SCALEPACK (Otwinowski & Minor, 1997), SIR2011 (Burla et al., 2012), ORTEP-3 for Windows (Farrugia, 2012), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010).