| Crystal data |
| Chemical formula |
C28H38O7·CHCl3
|
C28H40O7
|
|
M
r
|
605.95 |
488.60 |
| Crystal system, space group |
Monoclinic, P21
|
Triclinic, P1 |
| Temperature (K) |
290 |
290 |
|
a, b, c (Å) |
7.3633 (15), 15.952 (3), 12.657 (3) |
6.2374 (12), 9.5938 (19), 11.351 (2) |
| α, β, γ (°) |
90, 94.14 (3), 90 |
112.81 (3), 96.49 (3), 93.13 (3) |
|
V (Å3) |
1482.9 (5) |
618.5 (2) |
|
Z
|
2 |
1 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
3.17 |
0.76 |
| Crystal size (mm) |
0.50 × 0.34 × 0.31 |
0.42 × 0.28 × 0.21 |
| |
| Data collection |
| Diffractometer |
Rigaku Xcalibur, Ruby |
Rigaku Xcalibur, Ruby |
| Absorption correction |
Multi-scan (SADABS; Sheldrick, 2003 ▸) |
Multi-scan (SADABS; Sheldrick, 2003 ▸) |
|
T
min, T
max
|
0.316, 0.376 |
0.776, 0.853 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13820, 5743, 5622 |
4169, 2812, 2545 |
|
R
int
|
0.028 |
0.025 |
| (sin θ/λ)max (Å−1) |
0.629 |
0.631 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.042, 0.113, 1.04 |
0.041, 0.110, 1.04 |
| No. of reflections |
5743 |
2812 |
| No. of parameters |
365 |
333 |
| No. of restraints |
1 |
3 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.41, −0.34 |
0.17, −0.19 |
| Absolute structure |
Flack x determined using 2401 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Classical Flack method preferred over Parsons because s.u. lower |
| Absolute structure parameter |
0.014 (6) |
−0.1 (2) |
