Table 1 Crystal structure, data collection and refinement parameters for c(Pro-Phe-Pro-Phe) (sample A) and c(Pro-Phe-Pro-D-Phe) (sample B), respectively.
Compound | c(Pro-Phe-Pro-Phe) | c(Pro-Phe-Pro-D-Phe) |
|---|---|---|
Crystal data | ||
CCDC | 2,330,472 | 2,330,474 |
Chemical formula | C28H32N4O4 | C28H32N4O4 |
Formula weight | 488.57 | 488.57 |
Crystal system | Monoclinic | Monoclinic |
Space group | P21 | P21 |
Temperature (K) | 99.99(11) | 100.00(10) |
a [Å] | 12.9381(1) | 12.8531(2) |
b [Å] | 5.2726(1) | 5.2299(1) |
c [Å] | 17.5667(2) | 18.4907(3) |
β [°] | 101.721(1) | 107.753(2) |
V [Å3] | 1173.37(3) | 1183.76(4) |
Z | 2 | 2 |
Z’ | 1 | 1 |
dcalc [g/cm3] | 1.383 | 1.371 |
Crystal dimensions [mm] | 0.7 × 0.15 × 0.04 | 0.7 × 0.1 × 0.02 |
Radiation type | CuKα | CuKα |
μ [mm−1] | 0.758 | 0.751 |
Data collection | ||
Reflections measured | 32,081 | 31,745 |
Range/indices (h, k, l) | − 16, 16 | |
− 6, 4 | ||
− 21, 21 | − 16, 16 | |
− 6, 4 | ||
− 22, 22 | ||
θ (max, min) [°] | 75.881, 2.569 | 75.632, 2.509 |
Total no. of unique data | 4244 | 4259 |
No. of observed data, I > 2σ(I) | 4071 | 4078 |
Rint | 0.049 | 0.051 |
Refinement | ||
R [F2 > 2σ (F2)] | 0.036 | 0.041 |
wR(F2) | 0.098 | 0.098 |
S | 1.096 | 1.040 |
No. of reflections | 4244 | 4259 |
No. of parameters | 333 | 334 |
No. of restraints | 1 | 1 |
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 |
Δρ (min, max), e/Å3 | − 0.24, 0.19 | − 0.20, 0.38 |
Absolute structure parameter | − 0.07(11) | 0.22(13) |
