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. 2016 May 27;72(Pt 6):849–853. doi: 10.1107/S205698901600832X

Table 4. Experimental details.

Crystal data
Chemical formula C13H10N2O2
M r 226.23
Crystal system, space group Orthorhombic, P b c a
Temperature (K) 273
a, b, c (Å) 7.2124 (9), 14.1782 (19), 20.794 (3)
V3) 2126.4 (5)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.20 × 0.20 × 0.19
 
Data collection
Diffractometer Bruker D8-Quest CCD
Absorption correction Multi-scan (SADABS; Sheldrick, 1996)
T min, T max 0.981, 0.982
No. of measured, independent and observed [I > 2σ(I)] reflections 46632, 2647, 2227
R int 0.057
(sin θ/λ)max−1) 0.671
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.121, 1.05
No. of reflections 2647
No. of parameters 157
No. of restraints 1
Δρmax, Δρmin (e Å−3) 0.33, −0.24

Computer programs: SMART and SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012), QMol (Gans & Shalloway, 2001), DIAMOND (Brandenburg, 2006) and publCIF (Westrip, 2010).