| Crystal data |
| Chemical formula |
2C30H47FO3·CH4O |
2C30H47FO3·0CH4O |
|
M
r
|
981.39 |
981.39 |
| Crystal system, space group |
Monoclinic, P21
|
Orthorhombic, C2221
|
| Temperature (K) |
100 |
240 |
|
a, b, c (Å) |
12.4983 (2), 7.17223 (12), 60.3774 (12) |
6.6077 (2), 13.8730 (4), 59.326 (2) |
| α, β, γ (°) |
90, 94.1762 (17), 90 |
90, 90, 90 |
|
V (Å3) |
5397.90 (17) |
5438.3 (3) |
|
Z
|
4 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
0.64 |
0.64 |
| Crystal size (mm) |
0.42 × 0.24 × 0.05 |
0.34 × 0.2 × 0.1 |
| |
| Data collection |
| Diffractometer |
XtaLAB AFC11 (RINC): Kappa single |
XtaLAB AFC11 (RINC): Kappa single |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) |
|
Tmin, Tmax
|
0.486, 1.000 |
0.907, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
77709, 21225, 19142 |
24920, 5184, 4937 |
|
R
int
|
0.074 |
0.059 |
| (sin θ/λ)max (Å−1) |
0.630 |
0.613 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.098, 0.277, 1.05 |
0.073, 0.203, 1.09 |
| No. of reflections |
21225 |
5184 |
| No. of parameters |
1292 |
328 |
| No. of restraints |
43 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.76, −0.54 |
0.27, −0.29 |
| Absolute structure |
Flack x determined using 7081 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013 ▸) |
Refined as an inversion twin |
| Absolute structure parameter |
0.04 (10) |
0.5 (5) |
