| Crystal data |
| Chemical formula |
C17H17N3O3
|
C17H17BrN2O |
|
M
r
|
311.33 |
345.23 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
Monoclinic, P21
|
| Temperature (K) |
90 |
90 |
|
a, b, c (Å) |
18.7779 (4), 10.0699 (2), 15.7288 (3) |
7.5162 (3), 6.1125 (2), 15.7249 (5) |
| α, β, γ (°) |
90, 90, 90 |
90, 98.625 (1), 90 |
|
V (Å3) |
2974.18 (10) |
714.28 (4) |
|
Z
|
8 |
2 |
| Radiation type |
Cu Kα |
Mo Kα |
| μ (mm−1) |
0.80 |
2.88 |
| Crystal size (mm) |
0.24 × 0.18 × 0.12 |
0.35 × 0.20 × 0.06 |
| |
| Data collection |
| Diffractometer |
Bruker D8 Venture dual source |
Bruker D8 Venture dual source |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
Multi-scan (TWINABS; Sheldrick, 2012 ▸) |
|
T
min, T
max
|
0.854, 0.942 |
0.568, 0.806 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
24139, 5684, 5575 |
6918, 6918, 6410 |
|
R
int
|
0.027 |
0.065 |
| (sin θ/λ)max (Å−1) |
0.625 |
0.650 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.028, 0.075, 1.04 |
0.023, 0.049, 1.04 |
| No. of reflections |
5684 |
6918 |
| No. of parameters |
416 |
191 |
| No. of restraints |
1 |
1 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.18, −0.16 |
0.29, −0.22 |
| Absolute structure |
Flack x determined using 2442 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 1306 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.01 (5) |
0.012 (4) |
