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. 2020 May 19;76(Pt 6):857–861. doi: 10.1107/S2056989020006295

Table 5. Experimental details.

  I II
Crystal data
Chemical formula C15H11NO5·0.07H2O C15H11NO5
M r 286.58 285.25
Crystal system, space group Monoclinic, C2/c Monoclinic, P21/c
Temperature (K) 150 100
a, b, c (Å) 26.225 (6), 7.9955 (17), 13.772 (3) 12.209 (5), 14.307 (6), 7.418 (3)
β (°) 111.080 (3) 92.815 (7)
V3) 2694.5 (10) 1294.2 (9)
Z 8 4
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.11 0.11
Crystal size (mm) 0.21 × 0.18 × 0.12 0.15 × 0.15 × 0.1
 
Data collection
Diffractometer Bruker APEXII CCD Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2016) Multi-scan (SADABS, Bruker, 2016)
T min, T max 0.687, 0.746 0.650, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 22632, 4010, 2983 5087, 3620, 2913
R int 0.056 0.016
(sin θ/λ)max−1) 0.711 0.741
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.116, 1.05 0.040, 0.122, 1.06
No. of reflections 4010 3620
No. of parameters 244 234
No. of restraints 4 0
H-atom treatment Only H-atom coordinates refined All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.28, −0.24 0.43, −0.23

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXT2017/1 (Sheldrick, 2015a ), SHELXL2017/1 (Sheldrick, 2015b ), OLEX2 (Dolomanov et al., 2009) and Mercury (Macrae et al., 2020).