| Crystal data |
| Chemical formula |
C13H13N3O |
|
M
r
|
227.26 |
| Crystal system, space group |
Orthorhombic, P
b
c
a
|
| Temperature (K) |
294 |
|
a, b, c (Å) |
9.6545 (6), 11.2437 (6), 22.9108 (14) |
|
V (Å3) |
2487.0 (3) |
|
Z
|
8 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.08 |
| Crystal size (mm) |
0.35 × 0.2 × 0.2 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
|
T
min, T
max
|
0.883, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13352, 2519, 1723 |
|
R
int
|
0.024 |
| (sin θ/λ)max (Å−1) |
0.625 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.064, 0.203, 1.05 |
| No. of reflections |
2519 |
| No. of parameters |
160 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.33, −0.26 |
