| Crystal data |
| Chemical formula |
C38H47N3O4
|
C38H43Cl4N3O4
|
|
M
r
|
609.78 |
747.55 |
| Crystal system, space group |
Monoclinic, P21
|
Orthorhombic, P212121
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
11.4866 (3), 9.4448 (2), 16.8257 (5) |
10.4539 (1), 15.1917 (1), 24.3677 (2) |
| α, β, γ (°) |
90, 109.227 (3), 90 |
90, 90, 90 |
|
V (Å3) |
1723.58 (8) |
3869.90 (6) |
|
Z
|
2 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
0.60 |
3.12 |
| Crystal size (mm) |
0.52 × 0.15 × 0.05 |
0.25 × 0.20 × 0.04 |
| |
| Data collection |
| Diffractometer |
Rigaku Mercury CCD |
Rigaku Mercury CCD |
| Absorption correction |
Multi-scan (SADABS; Sheldrick, 2004 ▸) |
Multi-scan (SADABS; Sheldrick, 2004 ▸) |
|
T
min, T
max
|
0.654, 0.971 |
0.611, 0.886 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
24074, 5349, 4547 |
44109, 7278, 7140 |
|
R
int
|
0.068 |
0.046 |
| (sin θ/λ)max (Å−1) |
0.610 |
0.610 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.056, 0.151, 1.07 |
0.038, 0.100, 1.05 |
| No. of reflections |
5349 |
7278 |
| No. of parameters |
415 |
451 |
| No. of restraints |
1 |
0 |
| 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) |
0.35, −0.26 |
0.28, −0.32 |
| Absolute structure |
Flack x determined using 1316 quotients [(I
+) − (I
−)]/[(I
+) + (I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 3021 quotients [(I
+) − (I
−)]/[(I
+) + (I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.4 (2) |
−0.006 (7) |
