Table 1. Experimental details.
Crystal data | |
Chemical formula | C18H27NO3 |
M r | 305.40 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 100 |
a, b, c (Å) | 12.2165 (3), 14.7791 (4), 9.4719 (2) |
β (°) | 94.035 (2) |
V (Å3) | 1705.89 (8) |
Z | 4 |
Radiation type | Cu Kα |
μ (mm−1) | 0.64 |
Crystal size (mm) | 0.08 × 0.06 × 0.03 |
Data collection | |
Diffractometer | Rigaku XtaLAB Synergy-S Dualflex diffractometer with an Eiger2 R CdTe 1M detector |
Absorption correction | Multi-scan (CrysAlis PRO; Rigaku OD, 2024 ▸) |
Tmin, Tmax | 0.683, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 18993, 3508, 2644 |
R int | 0.054 |
(sin θ/λ)max (Å−1) | 0.630 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.044, 0.112, 1.04 |
No. of reflections | 3508 |
No. of parameters | 307 |
H-atom treatment | All H-atom parameters refined |
Δρmax, Δρmin (e Å−3) | 0.20, −0.21 |
Computer programs: CrysAlis PRO (Rigaku OD, 2024 ▸), SUPERFLIP (Palatinus & Chapuis, 2007 ▸; Palatinus & van der Lee, 2008 ▸; Palatinus et al., 2012 ▸), SHELXL2019 (Sheldrick, 2015 ▸), DIAMOND (Brandenburg, 2018 ▸), OLEX2 (Dolomanov et al., 2009 ▸), Mercury (Macrae et al., 2020 ▸) and publCIF (Westrip, 2010 ▸).