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. Author manuscript; available in PMC: 2018 May 1.
Published in final edited form as: J Magn Reson. 2017 Feb 28;278:8–17. doi: 10.1016/j.jmr.2017.02.020

Table 1. Crystal parameters of compounds investigated in this study.

Adapted from refs. [4447].

O-Phospho-L-serine Ca(II)(O-phospho-L-serine)H2O (O-Phospho-DL-serine)H2O O-Phospho-L-threonine
CSD ID SERPOP01 TEGLUM SERIPH10 POTHRE01
Formula C3H8NO6P Ca(C3H6NO6P)(H2O) C3H8NO6P(H2O) C4H10NO6P
MW (g/mol) 185.06816 241.14556 185.06816 199.1
T (K) 283–303 296 283–303 295
Crystal System Orthorhombic Monoclinic Monoclinic Orthorhombic
Space Group P212121 P21 C2/c P212121
a (Å) 7.767 5.534 18.473 6.709
b (Å) 10.167 12.759 8.327 9.854
c (Å) 9.136 5.74 12.3 11.776
α (deg) 90 90 90 90
β(deg) 90 104.77 120.72 90
γ (deg) 90 90 90 90
V (Å3) 718.657 391.9 1626 777.9
Z, Z 4, 1 2, 1 8, 1 4, 1
Dc (g/cm3) 1.709 2.044 1.661 1.7
Crystal size (mm) 0.2 × 0.2 × 0.4 0.2 × 0.1 × 0.005 0.15 × 0.15 × 0.5 0.35 × 0.15 × 0.15
Crystal Habit Blocks Plate Blocks Needle
Crystal Color Colorless Colorless Colorless Colorless
R-Factor (%) 2.7 2.4 3.0 2.6