| Crystal data |
| Chemical formula |
C14H11N3
|
|
M
r
|
221.26 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
6.570 (4), 7.541 (5), 21.854 (14) |
|
V (Å3) |
1082.8 (12) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.08 |
| Crystal size (mm) |
0.45 × 0.28 × 0.25 |
| |
| Data collection |
| Diffractometer |
Bruker SMART APEX CCD |
| Absorption correction |
Multi-scan (SADABS2016; Krause et al., 2015 ▸) |
|
Tmin, Tmax
|
0.714, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13749, 3671, 3470 |
|
R
int
|
0.024 |
| (sin θ/λ)max (Å−1) |
0.752 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.037, 0.098, 1.05 |
| No. of reflections |
3671 |
| No. of parameters |
161 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.37, −0.25 |
| Absolute structure |
Flack x determined using 1366 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.5 (6) |
