Table 3. Crystallographic parameters of compounds SA1, SA2, CO1 and CNT1 .
| SA1 (RT) | SA1 (LT) | SA2 (RT) | SA2 (LT) | CO1 (RT) | |
|---|---|---|---|---|---|
| Chemical formula | C14H15N3O4 | C14H15N3O4 | C14H13N3O6 | C14H13N3O6 | C14H14N2O4 |
| Mr | 289.29 | 289.29 | 319.27 | 319.27 | 274.27 |
| Crystal system | Monoclinic | Monoclinic | Monoclinic | Monoclinic | Triclinic |
| Space group | C2/c | C2/c | P21/c | P21/c |
P
|
| Temperature (K) | 298 | 110 | 298 | 110 | 298 |
| a (Å) | 28.86 (2) | 28.685 (2) | 8.574 (9) | 8.439 (6) | 6.730 (2) |
| b (Å) | 6.791 (5) | 6.783 (3) | 14.346 (2) | 14.091 (9) | 7.186 (2) |
| c (Å) | 14.243 (1) | 13.975 (7) | 12.190 (1) | 12.167 (8) | 14.298 (3) |
| α (°) | 90 | 90 | 90 | 90 | 88.158 (6) |
| β (°) | 95.410 (1) | 94.175 (7) | 94.440 (1) | 95.500 (1) | 88.340 (6) |
| γ (°) | 90 | 90 | 90 | 90 | 78.636 (5) |
| V (Å3) | 2779 (3) | 2712 (2) | 1495 (3) | 1440.0 (2) | 677.4 (3) |
| Z | 8 | 8 | 4 | 4 | 2 |
| D calcd(Mg m−3) | 1.383 | 1.417 | 1.419 | 1.472 | 1.345 |
| μ (mm−1) | 0.103 | 0.106 | 0.113 | 0.117 | 0.100 |
| F(000) | 1216 | 1216 | 664 | 664 | 288 |
| Total reflections | 12517 | 12292 | 13680 | 13152 | 5680 |
| Unique reflections | 2729 | 2662 | 2936 | 2815 | 2634 |
| Observed reflections [I > 2σ(I)] | 2388 | 2507 | 2597 | 2683 | 1543 |
| R int | 0.059 | 0.060 | 0.080 | 0.097 | 0.040 |
| R 1 [I > 2σ(I)] | 0.0498 | 0.0383 | 0.0555 | 0.0400 | 0.0646 |
| wR 2 | 0.1414 | 0.1119 | 0.1737 | 0.1248 | 0.1894 |
| Completeness (%) | 99.6 | 99.7 | 99.9 | 99.6 | 99.2 |
| Goodness-of-fit | 1.081 | 1.099 | 1.135 | 1.143 | 1.037 |
| CCDC No. | 1529544 | 1529546 | 1529547 | 1529545 | 1529550 |
| Diffractometer | Rigaku | Rigaku | Rigaku | Rigaku | Rigaku |
| CO1 (LT) | CNT1 (RT) | CNT1 (LT) | CNT1 (RT) | CNT1 (LT) | |
| Chemical formula | C14H14N2O4 | C12H8Cl5NO | C12H8Cl5NO | C12H8Cl5NO | C12H8Cl5NO |
| Mr | 274.27 | 359.44 | 359.44 | 359.44 | 359.44 |
| Crystal system | Triclinic | Triclinic | Triclinic | Triclinic | Triclinic |
| Space group |
P
|
P
|
P
|
P
|
P
|
| Temperature (K) | 110 | 298 | 110 | 298 | 110 |
| a (Å) | 6.631 (5) | 7.389 (8) | 7.316 (6) | 7.386 (8) | 7.338 (8) |
| b (Å) | 7.032 (6) | 8.922 (8) | 8.942 (8) | 8.920 (1) | 8.899 (9) |
| c (Å) | 14.216 (1) | 12.014 (1) | 11.763 (9) | 12.023 (1) | 11.825 (1) |
| α (°) | 87.967 (2) | 69.82 (3) | 70.15 (4) | 69.770 (3) | 69.945 (5) |
| β (°) | 88.58 (3) | 85.61 (4) | 84.67 (4) | 85.869 (3) | 85.055 (5) |
| γ (°) | 80.207 (2) | 76.26 (4) | 76.24 (4) | 76.324 (4) | 76.133 (5) |
| V (Å3) | 652.6 (9) | 722.1 (1) | 703.0 (1) | 722.1 (1) | 704.2 (1) |
| Z | 2 | 2 | 2 | 2 | 2 |
| D calcd(Mg m−3) | 1.396 | 1.653 | 1.698 | 1.653 | 1.695 |
| μ (mm−1) | 0.104 | 0.993 | 1.020 | 0.993 | 1.018 |
| F(000) | 288 | 360 | 360 | 360 | 360 |
| Total reflections | 6144 | 6793 | 6521 | 6870 | 11629 |
| Unique reflections | 2555 | 2815 | 2741 | 2799 | 2756 |
| Observed reflections [I > 2σ(I)] | 2366 | 2152 | 2421 | 1751 | 2106 |
| R int | 0.071 | 0.063 | 0.054 | 0.039 | 0.052 |
| R 1 [I > 2σ(I)] | 0.0427 | 0.0505 | 0.0402 | 0.0466 | 0.0396 |
| wR 2 | 0.1338 | 0.1943 | 0.1513 | 0.1288 | 0.1034 |
| Completeness (%) | 99.6 | 99.6 | 99.4 | 98.9 | 99.7 |
| Goodness-of-fit | 1.105 | 1.155 | 1.299 | 1.040 | 1.102 |
| CCDC No. | 1529549 | 1529548 | 1529542 | 1529543 | 1529541 |
| Diffractometer | Rigaku | Rigaku | Rigaku | Bruker | Bruker |