| Crystal data |
| Chemical formula |
C8H9NO2
|
C9H11NO3
|
C9H11NO3
|
C9H11NO3
|
|
M
r
|
151.16 |
181.19 |
181.19 |
181.19 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
Orthorhombic, P212121
|
Triclinic, P
|
Monoclinic, P21/c
|
| Temperature (K) |
100 |
100 |
100 |
100 |
|
a, b, c (Å) |
11.1719 (2), 16.4260 (3), 4.0249 (1) |
4.6775 (2), 13.0996 (5), 14.1984 (5) |
4.9441 (2), 8.2188 (4), 12.1308 (3) |
7.6480 (1), 21.3380 (4), 10.9421 (2) |
| α, β, γ (°) |
90, 90, 90 |
90, 90, 90 |
108.849 (3), 92.288 (3), 106.273 (4) |
90, 90.555 (2), 90 |
|
V (Å3) |
738.61 (3) |
869.98 (6) |
443.17 (3) |
1785.59 (5) |
|
Z
|
4 |
4 |
2 |
8 |
| Radiation type |
Cu Kα |
Cu Kα |
Cu Kα |
Mo Kα |
| μ (mm−1) |
0.82 |
0.87 |
0.86 |
0.10 |
| Crystal size (mm) |
0.05 × 0.05 × 0.03 |
0.30 × 0.05 × 0.02 |
0.20 × 0.10 × 0.05 |
0.20 × 0.15 × 0.13 |
| |
| Data collection |
| Diffractometer |
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector |
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector |
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector |
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2017 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2017 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2017 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2017 ▸) |
|
T
min, T
max
|
0.848, 1.000 |
0.507, 1.000 |
0.802, 1.000 |
0.935, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
12857, 1345, 1325 |
7835, 1596, 1371 |
7618, 1594, 1462 |
38753, 4082, 3761 |
|
R
int
|
0.038 |
0.095 |
0.033 |
0.020 |
| (sin θ/λ)max (Å−1) |
0.602 |
0.602 |
0.602 |
0.649 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.033, 0.088, 1.08 |
0.058, 0.151, 1.04 |
0.035, 0.101, 0.88 |
0.031, 0.086, 1.06 |
| No. of reflections |
1345 |
1596 |
1594 |
4082 |
| No. of parameters |
102 |
124 |
124 |
247 |
| No. of restraints |
1 |
0 |
0 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.17, −0.16 |
0.35, −0.20 |
0.20, −0.19 |
0.32, −0.19 |
| Absolute structure |
Refined as a perfect inversion twin. |
Flack x determined using 474 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
– |
– |
| Absolute structure parameter |
0.5 |
0.2 (3) |
– |
– |
