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. 2016 Jan 7;13(3):1012–1029. doi: 10.1021/acs.molpharmaceut.5b00856

Table 2. Comparison of Calculated and Experimental OTA AH Lattice Parameters.

phase T/K a b c α/deg β/deg γ/deg V3
A1a 0 5.456 5.964 9.043 95.41 94.28 97.18 289.5
AHs1b RT 5.643(2) 5.906(3) 9.069(6) 97.89(2) 97.32(4) 97.00(2) 294.0(3)
AHs2b RT 5.595(1) 5.899(1) 9.136(2) 98.17(<1) 96.91(<1) 96.91(<1) 293.5(1)
AHs3b RT 5.557(1) 5.887(1) 9.198(2) 97.01(<1) 96.63(<1) 96.43(<1) 293.5(1)
a

Computationally generated structure.

b

Derived from indexing PXRD patterns.