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. 2016 Feb 6;72(Pt 3):300–303. doi: 10.1107/S2056989016002085

Table 2. Experimental details.

Crystal data
Chemical formula C23H25ClO4
M r 400.88
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 10.0235 (5), 11.1997 (6), 19.0655 (12)
β (°) 100.429 (6)
V3) 2104.9 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.21
Crystal size (mm) 0.40 × 0.32 × 0.22
 
Data collection
Diffractometer Oxford Diffraction XCalibur3
Absorption correction Multi-scan (CrysAlis PRO; Agilent, 2014)
T min, T max 0.982, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 11293, 4283, 3355
R int 0.031
(sin θ/λ)max−1) 0.625
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.040, 0.102, 1.03
No. of reflections 4283
No. of parameters 257
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.27, −0.30

Computer programs: CrysAlis PRO (Agilent, 2014), SIR97 (Altomare et al., 1999), SHELXL2014 (Sheldrick, 2015), ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009).