| Crystal data |
| Chemical formula |
C12H13N3
|
|
M
r
|
199.25 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
| Temperature (K) |
123 |
|
a, b, c (Å) |
13.4639 (2), 7.8555 (1), 20.1288 (3) |
|
V (Å3) |
2128.94 (5) |
|
Z
|
8 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.60 |
| Crystal size (mm) |
0.25 × 0.13 × 0.10 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Gemini Ultra CCD |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.989, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
11852, 3104, 3018 |
|
R
int
|
0.022 |
| (sin θ/λ)max (Å−1) |
0.596 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.029, 0.072, 1.06 |
| No. of reflections |
3104 |
| No. of parameters |
290 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.12, −0.16 |
| Absolute structure |
Refined as an inversion twin |
| Absolute structure parameter |
0.3 (5) |
