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. 2022 Aug 1;7(29):e202201504. doi: 10.1002/slct.202201504

Table 1.

Crystal data and structure refinement for compounds 1–3.

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 1

Orthorhombic, Pca21

Triclinic, P 1

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)

V3)

1850.36 (17)

1233.54 (7)

568.12 (8)

Z

6

4

2

Radiation type

Mo

Mo

Mo

μ (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 θ /λ)max−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)