| Crystal data |
| Chemical formula |
C24H35ClN4O5
|
C27H39ClN4O5
|
|
M
r
|
495.01 |
535.07 |
| Crystal system, space group |
Orthorhombic, P21212 |
Monoclinic, P21
|
| Temperature (K) |
193 |
168 |
|
a, b, c (Å) |
18.8408 (7), 20.2263 (8), 6.7923 (3) |
6.4341 (7), 20.280 (2), 11.0377 (12) |
| α, β, γ (°) |
90, 90, 90 |
90, 105.248 (1), 90 |
|
V (Å3) |
2588.41 (18) |
1389.5 (3) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.19 |
0.18 |
| Crystal size (mm) |
0.37 × 0.36 × 0.29 |
0.86 × 0.65 × 0.15 |
| |
| Data collection |
| Diffractometer |
Siemens Platform/APEXII CCD |
Siemens Platform/APEXII CCD |
| Absorption correction |
Integration (SHELXTL/XPREP; Bruker, 2014 ▸) |
Integration (SHELXTL/XPREP; Bruker, 2014 ▸) |
|
T
min, T
max
|
0.953, 0.960 |
0.892, 0.980 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
30342, 5243, 4694 |
16374, 5627, 5222 |
|
R
int
|
0.027 |
0.024 |
| (sin θ/λ)max (Å−1) |
0.623 |
0.625 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.035, 0.085, 1.03 |
0.032, 0.082, 1.04 |
| No. of reflections |
5243 |
5627 |
| No. of parameters |
333 |
377 |
| No. of restraints |
53 |
14 |
| 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) |
0.34, −0.43 |
0.24, −0.21 |
| Absolute structure |
Flack (1983 ▸); Hooft et al. (2008 ▸); 2720 Friedels |
Flack (1983 ▸); Hooft et al. (2008 ▸); 2720 Friedels |
| Absolute structure parameter |
−0.008 (18) |
0.036 (19) |
