Table 1 Crystallographic data for structures 1a - 7a
Sample code | 5TPCAMPY (1a) | TPCAMPY (2a) | TDCAMPY (3a) | 5TPCCYT (4a) | 5TPCBA (5a) | 5TPC2NPY (6a) | 5TPCACR (7a) |
|---|---|---|---|---|---|---|---|
Empirical Formula | C6 H9 N3, 2(C5 H3 Cl S) | C6 H10 N3, C5 H3 O2 S | C6 H9 N3, C6 H4 O4 S | C4 H6 N3 O, C4 H5 N3 O, C5 H2 Cl O2 S | C12 H11 N5, C5 H3 Cl O2 S | C5 H7 N2, C5 H2 Cl O2 S | C13 H9 N, C5 H3 Cl O2 S |
Formula weight | 448.35 | 251.31 | 295.32 | 384.81 | 387.85 | 256.71 | 341.81 |
Temp, K | 296 | 296 | 296 | 296 | 296 | 296 | 296 |
λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
Crystal system | Monoclinic | Monoclinic | Monoclinic | Triclinic | Triclinic | Monoclinic | Triclinic |
Space group | P21/c | P21/c | P21/c | P-1 | P-1 | P21/c | P-1 |
a (Ã…) | 7.9724(3) | 6.5830(2) | 7.6474(3) | 7.2399(1) | 4.9941(3) | 8.4777(8) | 7.6417(1 |
b (Ã…) | 11.4924(3) | 25.0842(7) | 23.8704(7) | 7.4140(1) | 11.3127(7) | 12.4062(12) | 8.8984(2) |
c (Ã…) | 21.6804(7) | 9.6092(3) | 14.7634(5) | 17.4125(3) | 16.3754(9) | 11.9771(10) | 12.1882(2) |
α(º) | 90 | 90 | 90 | 89.751(1) | 106.595(4) | 90 | 73.569(1) |
β (º) | 96.742(2) | 128.170(2) | 92.372(2) | 88.462(1) | 92.393(4) | 111.541(6) | 87.200(1) |
γ (º) | 90 | 90 | 90 | 61.449(1) | 100.126(4) | 90 | 86.598(1) |
V (Ã…3) | 1972.67(11) | 1247.48(7) | 2692.70(16) | 820.65(2) | 868.66(9) | 1171.72(19) | 793.09(2) |
Z | 4 | 4 | 8 | 2 | 2 | 4 | 2 |
Final R1 index [I > 2σ(I)] | 0.0390 | 0.0757 | 0.0451 | 0.0444 | 0.0585 | 0.0398 | 0.0401 |
wR2 (all data) | 0.0891 | 0.2970 | 0.1570 | 0.1331 | 0.1345 | 0.1242 | 0.1070 |
Largest difference in peak and hole (e Ã…-3) | -0.19, 0.16 | -0.57, 0.90 | -0.23, 0.27 | -0.54, 0.70 | -0.23, 0.46 | -0.49, 0.82 | -0.21, 0.18 |