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. 2015 Sep 26;71(Pt 10):1212–1215. doi: 10.1107/S2056989015017582

Table 2. Experimental details.

Crystal data
Chemical formula C21H29NO7
M r 407.45
Crystal system, space group Monoclinic, P21
Temperature (K) 173
a, b, c () 9.3235(3), 5.4118(1), 20.4381(7)
() 96.748(1)
V (3) 1024.10(5)
Z 2
Radiation type Mo K
(mm1) 0.10
Crystal size (mm) 0.32 0.31 0.20
 
Data collection
Diffractometer Nonius KappaCCD
No. of measured, independent and observed [I > 2(I)] reflections 5535, 3279, 2597
R int 0.034
(sin /)max (1) 0.705
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.045, 0.100, 1.03
No. of reflections 3279
No. of parameters 270
No. of restraints 1
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.23, 0.21

Computer programs: KappaCCD Server Software (Nonius, 1997), HKL DENZO and SCALEPACK (Otwinowski Minor, 1997), SIR2011 (Burla et al., 2012), Mercury (Macrae et al., 2008), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010).