| Crystal data |
| Chemical formula |
C13H8O3
|
C13H8O3
|
|
M
r
|
212.19 |
212.19 |
| Crystal system, space group |
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
293 |
293 |
|
a, b, c (Å) |
10.0911 (7), 4.8021 (3), 20.8939 (15) |
3.9906 (6), 11.6943 (16), 12.3413 (16) |
| α, β, γ (°) |
90, 91.174 (7), 90 |
63.347 (14), 83.343 (12), 83.018 (12) |
|
V (Å3) |
1012.27 (12) |
509.69 (14) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.10 |
0.10 |
| Crystal size (mm) |
0.35 × 0.2 × 0.1 |
0.35 × 0.2 × 0.1 |
| |
| Data collection |
| Diffractometer |
Rigaku Xcalibur Atlas Gemini ultra |
Rigaku Xcalibur Atlas Gemini ultra |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.764, 1.000 |
0.773, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
10652, 3452, 1765 |
7730, 2503, 923 |
|
R
int
|
0.058 |
0.084 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.059, 0.156, 1.01 |
0.064, 0.184, 1.00 |
| No. of reflections |
3452 |
2503 |
| No. of parameters |
145 |
145 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.19, −0.20 |
0.24, −0.24 |
