Table 3. Experimental details.
| (1) | (2) | |
|---|---|---|
| Crystal data | ||
| Chemical formula | C16H19BrN2O2·0.15H2O | C16H19IN2O2 |
| M r | 353.94 | 398.23 |
| Crystal system, space group | Monoclinic, P21/n | Monoclinic, P21/n |
| Temperature (K) | 100 | 100 |
| a, b, c (Å) | 10.0661 (1), 16.2960 (2), 11.0400 (1) | 9.6195 (2), 9.9759 (2), 17.2951 (4) |
| β (°) | 114.496 (2) | 94.648 (1) |
| V (Å3) | 1647.96 (4) | 1654.23 (6) |
| Z | 4 | 4 |
| Radiation type | Mo Kα | Mo Kα |
| μ (mm−1) | 2.50 | 1.94 |
| Crystal size (mm) | 0.34 × 0.26 × 0.08 | 0.22 × 0.12 × 0.08 |
| Data collection | ||
| Diffractometer | Agilent SuperNova Dual Source diffractometer with an Atlas detector | Bruker SMART APEX CCD area-detector diffractometer |
| Absorption correction | Multi-scan (CrysAlis PRO; Agilent, 2013 ▸) | Numerical (SADABS; Bruker, 2014 ▸) |
| T min, T max | 0.670, 1.000 | 0.649, 0.747 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 29541, 5438, 4598 | 45346, 6463, 6035 |
| R int | 0.035 | 0.019 |
| (sin θ/λ)max (Å−1) | 0.735 | 0.776 |
| Refinement | ||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.035, 0.080, 1.05 | 0.017, 0.043, 1.07 |
| No. of reflections | 5438 | 6463 |
| No. of parameters | 209 | 194 |
| No. of restraints | 3 | 0 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.85, −0.74 | 0.82, −0.62 |
Computer programs: CrysAlis PRO (Agilent, 2013 ▸), APEX2 and SAINT (Bruker, 2014 ▸), SUPERFLIP (Palatinus & Chapuis, 2007 ▸), SHELXL2014 (Sheldrick, 2015 ▸), XP in SHELXTL (Sheldrick, 2008 ▸), WinGX (Farrugia, 2012 ▸), OLEX2 (Dolomanov et al., 2009 ▸), publCIF (Westrip, 2010 ▸) and PLATON (Spek, 2009 ▸).