| Crystal data |
| Chemical formula |
C25H29BrN5O7
|
C24H29N5O7S |
|
M
r
|
591.44 |
531.58 |
| Crystal system, space group |
Monoclinic, P21
|
Monoclinic, P21
|
| Temperature (K) |
293 |
293 |
|
a, b, c (Å) |
9.913 (5), 11.414 (5), 12.144 (5) |
8.756 (5), 10.811 (5), 13.569 (5) |
| β (°) |
99.903 (5) |
101.122 (5) |
|
V (Å3) |
1353.6 (11) |
1260.3 (10) |
|
Z
|
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
1.57 |
0.18 |
| Crystal size (mm) |
0.20 × 0.15 × 0.10 |
0.20 × 0.15 × 0.10 |
| |
| Data collection |
| Diffractometer |
Bruker SMART APEXII area detector |
Bruker SMART APEXII area detector |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2008 ▸) |
Multi-scan (SADABS; Bruker, 2008 ▸) |
|
T
min, T
max
|
0.744, 0.859 |
0.964, 0.982 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
12444, 6278, 3587 |
11813, 4712, 2862 |
|
R
int
|
0.040 |
0.041 |
| (sin θ/λ)max (Å−1) |
0.669 |
0.667 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.044, 0.105, 0.95 |
0.046, 0.103, 1.00 |
| No. of reflections |
6278 |
4712 |
| No. of parameters |
346 |
336 |
| No. of restraints |
1 |
1 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.58, −0.46 |
0.17, −0.24 |
| Absolute structure |
Refined as an inversion twin. |
Flack x determined using 794 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.007 (11) |
−0.10 (9) |
