Table 2. Crystal Data and Structure Refinement Parameters for VLF and VLF–CA.
| VLF | VLF–CA | |
|---|---|---|
| empirical formula | C17H28NO2 | (C17H29NO2)+·(C9H7O4)− |
| molecular weight | 277.39 | 457.55 |
| wavelength (Å), CuKα | 1.54187 | 1.54187 |
| description | block | Plate |
| crystal system | monoclinic | Monoclinic |
| space group | P21/n | P21/n |
| a (Å) | 8.414(1) | 13.3663(2) |
| b (Å) | 8.867(1) | 13.3663(2) |
| c (Å) | 21.790(3) | 17.0804(3) |
| β (deg) | 92.31(1) | 102.72(1) |
| volume (Å3), Z | 1624.2(4), 4 | 2405.33(7), 4 |
| density (g cm–3) | 1.134 | 1.263 |
| F (000) | 608 | 984 |
| θrange/deg | 4.06 ≤ θ ≤ 67.49 | 3.817 ≤ θ ≤ 66.857 |
| uniq. data, obser data, Rint | 2884, 2585, 0.0234 | 4264, 3609, 0.0278 |
| data/restraints/parameters | 2884/182/0 | 4264/304/0 |
| R indices, goodness-of-fit | 0.0415, 0.1118, 1.045 | 0.0451, 0.1161, 1.039 |
| CCDC number | a | 1983494 |
a
Consistent with CCDC refcode OCALAG02.38