| Crystal data |
| Chemical formula |
C7H3.65ClNO4·C10H9.35N |
C7H4ClNO4·C10H9N |
C7H3.59ClNO4·C10H9.41N |
C7H3.48ClNO4·C10H9.52N |
|
M
r
|
344.74 |
344.74 |
344.75 |
344.75 |
| Crystal system, space group |
Monoclinic, P21/c
|
Triclinic, P
|
Orthorhombic, P212121
|
Monoclinic, C
c
|
| Temperature (K) |
185 |
186 |
190 |
185 |
|
a, b, c (Å) |
9.5055 (2), 8.3019 (4), 19.5865 (4) |
6.8693 (3), 7.6482 (4), 15.1195 (4) |
7.1156 (4), 7.5854 (4), 28.8599 (14) |
7.4271 (6), 14.4348 (6), 16.2208 (7) |
| α, β, γ (°) |
90, 95.7214 (7), 90 |
78.218 (3), 81.1923 (18), 77.754 (3) |
90, 90, 90 |
90, 113.203 (3), 90 |
|
V (Å3) |
1537.94 (8) |
754.89 (6) |
1557.70 (14) |
1598.35 (16) |
|
Z
|
4 |
2 |
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.27 |
0.28 |
0.27 |
0.26 |
| Crystal size (mm) |
0.40 × 0.35 × 0.35 |
0.45 × 0.35 × 0.30 |
0.30 × 0.30 × 0.17 |
0.28 × 0.25 × 0.20 |
| |
| Data collection |
| Diffractometer |
Rigaku R-AXIS RAPIDII |
Rigaku R-AXIS RAPIDII |
Rigaku R-AXIS RAPIDII |
Rigaku R-AXIS RAPIDII |
| Absorption correction |
Numerical (NUMABS; Higashi, 1999 ▸) |
Numerical (NUMABS; Higashi, 1999 ▸) |
Numerical (NUMABS; Higashi, 1999 ▸) |
Numerical (NUMABS; Higashi, 1999 ▸) |
|
T
min, T
max
|
0.887, 0.909 |
0.891, 0.920 |
0.938, 0.955 |
0.931, 0.949 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
30539, 4487, 4065 |
15404, 4381, 3868 |
30061, 4532, 4365 |
16695, 4645, 4158 |
|
R
int
|
0.025 |
0.023 |
0.017 |
0.015 |
| (sin θ/λ)max (Å−1) |
0.704 |
0.703 |
0.703 |
0.703 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.034, 0.096, 1.06 |
0.036, 0.108, 1.05 |
0.028, 0.079, 1.06 |
0.030, 0.081, 1.09 |
| No. of reflections |
4487 |
4381 |
4532 |
4645 |
| No. of parameters |
225 |
222 |
225 |
225 |
| No. of restraints |
2 |
0 |
2 |
4 |
| H-atom treatment |
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 |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.43, −0.22 |
0.48, −0.26 |
0.31, −0.26 |
0.35, −0.16 |
| Absolute structure |
– |
– |
Flack x determined using 1821 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 1899 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
– |
– |
−0.014 (8) |
−0.023 (9) |
