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. 2015 May 7;71(Pt 6):571–573. doi: 10.1107/S2056989015008348

Table 2. Experimental details.

Crystal data
Chemical formula C14H13NO2
M r 227.25
Crystal system, space group Monoclinic, P c
Temperature (K) 100
a, b, c () 8.0357(3), 5.5554(2), 12.8733(5)
() 101.312(1)
V (3) 563.52(4)
Z 2
Radiation type Mo K
(mm1) 0.09
Crystal size (mm) 0.55 0.48 0.41
 
Data collection
Diffractometer Bruker APEXII D8 Venture
Absorption correction Multi-scan (SADABS; Bruker, 2009)
T min, T max 0.953, 0.964
No. of measured, independent and observed [I > 2(I)] reflections 26314, 3449, 3414
R int 0.023
(sin /)max (1) 0.715
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.037, 0.100, 1.09
No. of reflections 3449
No. of parameters 160
No. of restraints 2
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.37, 0.28

Computer programs: APEX2 and SAINT (Bruker, 2009), SHELXS97, SHELXL97 and SHELXTL (Sheldrick, 2008), Mercury (Macrae et al., 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010).