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. 2016 Apr 15;72(Pt 5):687–691. doi: 10.1107/S2056989016005843

Table 3. Experimental details.

  (R*,S*)-3 (R*,R*)-4
Crystal data
Chemical formula C22H29NO2 C22H29NO2
M r 339.46 339.46
Crystal system, space group Monoclinic, P21/n Orthorhombic, P c a21
Temperature (K) 223 223
a, b, c (Å) 10.3594 (2), 18.8246 (4), 10.9981 (3) 9.2049 (5), 25.4468 (17), 8.2451 (6)
α, β, γ (°) 90, 117.889 (1), 90 90, 90, 90
V3) 1895.65 (8) 1931.3 (2)
Z 4 4
Radiation type Cu Kα Cu Kα
μ (mm−1) 0.59 0.58
Crystal size (mm) 0.40 × 0.25 × 0.10 0.35 × 0.05 × 0.03
 
Data collection
Diffractometer Nonius KappaCCD APEXII Nonius KappaCCD APEXII
Absorption correction Multi-scan (DENZO; Otwinowski et al., 2003) Multi-scan (DENZO; Otwinowski et al., 2003)
T min, T max 0.799, 0.944 0.824, 0.983
No. of measured, independent and observed [I > 2σ(I)] reflections 8812, 3077, 2864 8312, 2885, 2164
R int 0.034 0.082
(sin θ/λ)max−1) 0.600 0.599
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.045, 0.118, 1.04 0.087, 0.231, 1.25
No. of reflections 3077 2885
No. of parameters 229 229
No. of restraints 0 1
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.16, −0.13 0.26, −0.25

Computer programs: COLLECT (Nonius, 1998), DENZO–SMN (Otwinowski & Minor, 1997), SHELXS97, SHELXL97 and XP in SHELXTL (Sheldrick, 2008), Mercury (Macrae et al., 2008) and PLATON (Spek, 2009).