Table 4. Experimental details.
| 1 | 2 | 3 | |
|---|---|---|---|
| Crystal data | |||
| Chemical formula | C10H12O2 | C10H10Br2O2 | C8H6O3 |
| M r | 164.20 | 322.00 | 150.13 |
| Crystal system, space group | Monoclinic, P21/n | Triclinic, P
|
Monoclinic, P21/n |
| Temperature (K) | 153 | 130 | 153 |
| a, b, c (Å) | 8.4631 (6), 7.9793 (4), 13.4042 (9) | 7.7936 (2), 9.1655 (2), 17.2292 (4) | 3.7345 (1), 11.9549 (4), 15.0846 (5) |
| α, β, γ (°) | 90, 98.835 (6), 90 | 88.1637 (12), 80.9050 (12), 65.8659 (11) | 90, 94.212 (2), 90 |
| V (Å3) | 894.44 (10) | 1108.30 (5) | 671.64 (4) |
| Z | 4 | 4 | 4 |
| Radiation type | Mo Kα | Mo Kα | Mo Kα |
| μ (mm−1) | 0.08 | 7.29 | 0.12 |
| Crystal size (mm) | 0.40 × 0.25 × 0.16 | 0.46 × 0.39 × 0.27 | 0.42 × 0.28 × 0.19 |
| Data collection | |||
| Diffractometer | Stoe IPDS 2T | Bruker Kappa APEXII CCD area detector | Bruker Kappa APEXII CCD area detector |
| Absorption correction | – | Multi-scan (SADABS; Bruker, 2014 ▸) | – |
| T min, T max | – | 0.134, 0.244 | – |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 7437, 1762, 1449 | 29065, 5842, 5305 | 11533, 1819, 1519 |
| R int | 0.046 | 0.033 | 0.058 |
| (sin θ/λ)max (Å−1) | 0.617 | 0.680 | 0.691 |
| Refinement | |||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.041, 0.116, 1.05 | 0.028, 0.070, 1.04 | 0.047, 0.131, 1.06 |
| No. of reflections | 1762 | 5842 | 1819 |
| No. of parameters | 112 | 255 | 104 |
| H-atom treatment | H-atom parameters constrained | H-atom parameters constrained | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.24, −0.19 | 1.21, −0.98 | 0.33, −0.28 |
Computer programs: X-AREA and X-RED (Stoe & Cie, 2002 ▸), APEX2 and SAINT (Bruker, 2014 ▸), SIR2014 (Burla et al., 2015 ▸), SHELXS97 (Sheldrick, 2008 ▸), SHELXL (Sheldrick, 2015 ▸), ShelXle (Hübschle et al., 2011 ▸), XP (Sheldrick, 2008 ▸), ORTEP-3 for Windows and WinGX (Farrugia, 2012 ▸) and publCIF (Westrip, 2010 ▸).