Dataset supporting publication entitled 'Cocrystal decomposition as a new approach leading to elusive polymorphs of Active Pharmaceutical Ingredients', containing experimental NMR, PXRD, TGA and DSC files as listed below. In parentheses a reference to a given figure in the manuscript is given.
PXRD
MLX-I (Figure 1)
MLX-V (Figure 1)
MLX-POL-F2 (Figure 1)
MLX-POL-F2_after_decocrystallization (Figure 1)
MLX-POL F1 (Figure S3)
MLX-POL F1 100°C 15 min (Figure S3)
MLX-POL F1 150°C 15 min (Figure S3)
MLX-POL F2 MM200 25.0°C (Figure S4)
MLX-POL F2 MM200 100.0°C_1 (Figure S4)
MLX-POL F2 MM200 100.0°C_2 (Figure S4)
MLX-POL F2 MM200 100.0°C_3 (Figure S4)
MLX-POL F2 MM200 100.0°C_4 (Figure S4)
MLX-POL F2 MM200 100.0°C_5 (Figure S4)
MLX-POL F2 MM200 100.0°C_6 (Figure S4)
MLX-POL F2 MM200 100.0°C_7 (Figure S4)
MLX-POL F2 MM200 100.0°C_8 (Figure S4)
MLX-POL F2 melt (Figure S5a)
MLX-POL F2 MM200 (Figure S5a)
MLX-POL F2 MELT (Figure S5b)
MLX-POL F2 MELT @110°C (Figure S5b)
MLX-POL F2 MELT @150°C (Figure S5b)
MLX-POL F2 MM200 (Figure S5b)
MLX-POL F2 MM200 @110°C (Figure S5b)
MLX-POL F2 MM200 @150°C (Figure S5b)
PRX-PNA grinding (Figure S6)
PRX-POL grinding (Figure S6)
PRX-PNA simulated (Figure S7)
PRX-PNA melt (Figure S7)
PRX form III simulated (Figure S10)
PRX form III registered (Figure S10)
FLU-PNA 1-1 (Figure S14)
FLU-PNA 1-0.5 (Figure S14)
FLU-POL 1-1 (Figure S17)
FLU-POL 1-0.5 (Figure S17)
FLU-PNA 1:1 heated to 55°C (Figure S28)
FLU-PNA 1:1 kept at 25°C for 19h (Figure S29)
FLU-PNA 1:0.5 transformation to FLU-III & FLU-I (Figure S30)
FLU-PNA 1:0.5+ FLU-I (Figure S33)
FLU-POL 1:1 (Figure S34)
FLU-POL 1:1 -> FLU:POL 1:0.5 -> FLU-III/FLU-I (Figure S35)
APR (Figure S36)
APR-PNA (Figure S36)
APR-POL (Figure S36)
APR-PNA @ 80°C (Figure S40)
APR-PNA @ 90°C (Figure S40)
APR-PNA @ 100°C (Figure S40)
APR-PNA @ 110°C (Figure S40)
APR-PNA @ 120°C (Figure S40)
APR-POL @ 80°C (Figure S41)
APR-POL @ 90°C (Figure S41)
APR-POL @ 100°C (Figure S41)
Vanilic acid (Figure S42)
VAC-PNA (Figure S42)
Vanilic acid (Figure S46)
VAC-PNA (Figure S46)
VAC-PNA heating 170°C (Figure S46)
BA-II (Figure S47)
PNA (Figure S47)
BA_PNA_1_4 (Figure S47)
BA_PNA_1_2 (Figure S47)
BA_PNA_1_1 (Figure S47)
BA-II (Figure S48)
POL (Figure S48)
BA-POL 1-1@MM200&10uLH2O (Figure S48)
BA-POL 2-1@MM200&10uLH2O (Figure S48)
BA-II (Figure S55)
BA:PNA (Figure S55)
BA:PNA after decocrystallization (Figure S55)
BA-II (Figure S56)
BA_POL 1_1 @MELT_d1 BA-II (Figure S56)
BA_POL 1_1 @MELT_d2 (Figure S56)
BA-POL 2-1@MM200&H2O (Figure S56)
BA-POL 2-1@MM200_d1 (Figure S56)
BA-POL 2-1@MM200_d2 (Figure S56)
BA-POL 2-1@MM200_d3 (Figure S56)
TGA
TGA_PRX-PNA cocrystal (Figure S8)
TGA_FLU-PNA 1-1 (Figure S18)
TGA_FLU-PNA 1-0.5 (Figure S20)
TGA_FLU-POL 1-1 (Figure S25)
TGA_FLU-POL 1-0.5 (Figure S26)
TGA_APR-PNA (Figure S37)
TGA_APR-POL 7.98% (Figure S38)
TGA_APR-POL 8.63% (Figure S38)
TGA_APR-POL 9.43% (Figure S38)
TGA_VAC-PNA crystal phase (Figure S43)
TGA-BA-II (Figure S49)
TGA-BA-PNA-1-1 (Figure S49)
TGA-BA-POL-2-1 (Figure S51)
TGA-BA:POL after decocrystallization (Figure S58)
DSC
DSC_PRX form beta (Figure S9)
DSC_PRX-PNA cocrystal (Figure S9)
DSC_PRX form III (Figure S12)
DSC_FLU-PNA 1-1 (Figure S22)
DSC_FLU-PNA 1-0.5 (Figure S22)
DSC_Vanilic acid (Figure S44)
DSC_VAC-PNA crystal phase (Figure S44)
DSC-BA-II (Figure S50)
DSC-BA-PNA-1-1 (Figure S50)
DSC- BA-POL-2-1 (Figure S52)
NMR
Cocrystal_Decomposition_NMR_sold_state
13C CPMAS
1 PRX-III
2 FLU-I
3 FLU-III
4 FLU:PNA 1:1
5 FLU:PNA 1:0.5
6 FLU:POL 1:1
7 FLU:POL 1:0.5
8 VAC
9 VAN:PNA
10 APR:POL@ACN
11 BA-II
12 BA:PNA 1:1
13 BA:POL 2:1
15N CPMAS
14 BA:PNA 1:1
15 BA:POL 2:1
Cocrystal_Decomposition_NMR_solution
1H NMR:
1 BA@DMSO-d6
2 BA:POL after decocrystallization@DMSO-d6
3 FLU:PNA 1:1@CDCl3
4 FLU:PNA 1:0.5@CDCl3
