Skip to main content
. 2018 Oct 16;74(Pt 11):1589–1594. doi: 10.1107/S2056989018014329

Table 2. Experimental details.

Crystal data
Chemical formula 2C17H12N2O3·H2O
M r 602.59
Crystal system, space group Monoclinic, C2/c
Temperature (K) 296
a, b, c (Å) 14.835 (7), 6.453 (2), 28.000 (11)
β (°) 93.505 (10)
V3) 2675.4 (18)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.83 × 0.31 × 0.04
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2009)
T min, T max 0.638, 0.955
No. of measured, independent and observed [I > 2σ(I)] reflections 36005, 2369, 1263
R int 0.129
(sin θ/λ)max−1) 0.595
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.061, 0.190, 1.07
No. of reflections 2369
No. of parameters 213
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.22, −0.19

Computer programs: APEX2 and SAINT (Bruker, 2009), SHELXS97 (Sheldrick 2008), SHELXL2013 (Sheldrick, 2015), DIAMOND (Brandenburg, 2009), Mercury (Macrae et al., 2008) and PLATON (Spek, 2009).