Table 1.
Compound |
1 |
2 |
3 |
---|---|---|---|
CCDC number |
2110733 |
2110734 |
2110735 |
Chemical formula |
C10H20NO3P |
C10H15N2O3P |
C9H18NO3P |
M r (gr/mol) |
233.24 |
242.22 |
219.22 |
Temperature (K) |
299 |
299 |
300 |
Crystal system, Space group |
Triclinic, P |
Orthorhombic, Pca21 |
Triclinic, P |
a, b, c (Å) |
11.5899 (6), 12.0785 (6), 14.9427 (7) |
11.0062 (3), 12.6989 (4), 8.8257 (3) |
6.4555 (4), 9.5793 (9), 9.6429 (8) |
α, β, γ (°) |
74.133 (4), 74.025 (4), 69.827 (5) |
90, 90, 90 |
104.041 (7), 91.489 (6), 100.067 (6) |
V (Å3) |
1850.36 (17) |
1233.54 (7) |
568.12 (8) |
Z |
6 |
4 |
2 |
Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
(mm−1) |
0.21 |
0.22 |
0.23 |
F(000) |
756 |
512 |
236 |
Crystal size (mm) |
0.35×0.25×0.20 |
0.21×0.20×0.15 |
0.45×0.33×0.22 |
Crystal color/habit |
Colorless/Prism |
Colorless/Prism |
Colorless/Prism |
Diffractometer |
Xcalibur, Sapphire3, Gemini |
Xcalibur, Sapphire3, Gemini |
Xcalibur, Sapphire3, Gemini |
Theta range for data collection (°) |
1.976 to 28.308 |
2.440 to 27.987 |
2.278 to 26.671 |
Absorption correction |
Multi‐scan/CrysAlisPRO |
Multi‐scan/CrysAlisPRO |
Multi‐scan/CrysAlisPRO |
T min, T max |
0.797, 1.000 |
0.952, 1.000 |
0.816, 1.000 |
No. of measured, independent and observed [I>2.0σ(I)] reflections |
45204, 9075, 7006 |
16957, 3010, 2726 |
7089, 2669, 2053 |
R int |
0.044 |
0.040 |
0.050 |
(sin /λ)max (Å−1) |
0.683 |
0.684 |
0.682 |
R[F 2 > 2σ(F 2)], wR(F 2), S |
0.063, 0.151, 1.07 |
0.029, 0.057, 1.11 |
0.058, 0.162, 1.07 |
No. of reflections |
9075 |
3010 |
2669 |
No. of parameters |
439 |
190 |
137 |
No. of restraints |
0 |
1 |
0 |
H‐atom treatment |
H‐atom parameters constrained |
H‐atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e.Å−3) |
0.48, −0.40 |
0.14, −0.18 |
0.41, −0.30 |
Absolute structure parameter |
– |
−0.01 (4) |
– |