Table 1. Crystal Data and Structure Refinement for a Variable-Temperature X-ray Diffraction Study with Salbutamol Oxalate, Sample 1b, Trial #2 at 298 and 150 K.
| parameter | 1b at 298 K | 1b at 150 K |
|---|---|---|
| empirical formula | C14H22NO5 | C14H22NO5 |
| temperature (K) | 298.09 (15) | 150.01 (10) |
| crystal system | monoclinic | monoclinic |
| space group | P21/n | P21/n |
| a (Å) | 8.4844 (8) | 8.4010 (3) |
| b (Å) | 6.2472 (6) | 6.2001 (2) |
| c (Å) | 27.619 (2) | 27.6519 (9) |
| α (deg) | 90 | 90 |
| β (deg) | 96.832(9) | 97.211(3) |
| γ (deg) | 90 | 90 |
| volume (Å) | 1453.5 (2) | 1428.90 (8) |
| Z | 4 | 4 |
| ρcalc (g/cm3) | 1.299 | 1.323 |
| μ (mm–1) | 0.816 | 0.832 |
| F(000) | 612.0 | 613.0 |
| radiation | Cu Kα (1.54184 Å) | Cu Kα (1.54184 Å) |
| 2θ range for data collection (deg) | 10.612 to 147.718 | 10.7 to 147.512 |
| reflections collected | 6899 | 7518 |
| goodness-of-fit on F2 | 1.121 | 1.046 |
| Rall data | R1 = 0.0950, WR2 = 0.2585 | R1 = 0.0532, WR2 = 0.1192 |
| R [I ≥ 2θ(I)] | R1 = 0.0677, WR2 = 0.2073 | R1 = 0.0459, WR2 = 0.1131 |
| largest diff. peak/hole (e Å–3) | 0.52/–0.53 | 0.30/–0.23 |
| chemical occupancy (*C–OH)a | 0.134:0.866(8) | 0.140:0.860(5) |
| CSD deposition no. | 2106958 | 2106953 |
a
The standard uncertainties were noted down before site occupancies were fixed.