| Crystal data |
| Chemical formula |
C8H7NO2
|
|
M
r
|
149.15 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
291 |
|
a, b, c (Å) |
6.6279 (15), 7.3272 (12), 8.2308 (15) |
| α, β, γ (°) |
67.271 (17), 83.403 (17), 73.006 (17) |
|
V (Å3) |
352.57 (13) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.85 |
| Crystal size (mm) |
0.09 × 0.06 × 0.05 |
| |
| Data collection |
| Diffractometer |
SuperNova, Dual, Cu at home/near, Atlas |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.831, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
3635, 1461, 1243 |
|
R
int
|
0.035 |
| (sin θ/λ)max (Å−1) |
0.631 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.049, 0.153, 1.04 |
| No. of reflections |
1461 |
| No. of parameters |
104 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.14, −0.27 |
