compound

2A

7B-1

Formula (分子式)

C₁₆H₃₂N₂O₄

C₂₄H₃₅N₃O₂

Formula weight (分子量)

316.44

397.55

Crystal size (mm，晶体尺寸)

0.23 × 0.20 × 0.10

0.28 × 0.27 × 0.25

Temperature (K，测量晶胞时的温度)

153(2)

153(2)

Wavelength (Å，衍射线波长)

0.71073

1.5406

Crystal system (晶系名称)

Monoclinic

Monoclinic

space group (空间群名称)

P2(1)/c

P2(1)/c

a (Å，晶胞参数)

5.7206(11)

9.6565(19)

b (Å，晶胞参数)

5.2269(10)

10.744(2)

c (Å，晶胞参数)

31.017(7)

11.092(2)

α (˚，晶胞参数)

90

90

β (˚，晶胞参数)

95.84(3)

96.59(3)

γ (˚，晶胞参数)

90

90

V (ų，晶胞体积)

922.63(30)

1143.2(4)

Z (单胞中分子个数)

2

2

Dx (mg∙cm⁻³，晶胞理论密度)

1.155

1.155

Μ (mm⁻¹，晶胞的线性吸收系数)

0.081

0.074

F (000，单胞中电子数)

348

432

Theta range (˚，数据收集θ角范围)

2.64 to 24.99

2.65 to 27.5

Reflections collected (总衍射点)

5447

12770

Reflections unique (独立衍射点)

1562

5123

R (int) (衍射点的一致性因子)

0.0499

0.0357

Goodness-of-fit (S，拟合优度值)

1.125

1.123

Final R indices [I > 2σ(I)] (对于可观测衍射点的R1、wR2值)

R1 = 0.0894

wR2 = 0.2319

R1 = 0.0523

wR2 = 0.1021

R indices (all data) (对于全部衍射点的R1、wR2值)

R1 = 0.0972

wR2 = 0.2405

R1 = 0.0575

wR2 = 0.1089

Extinction coefficient (消光系数)

0.0083(13)

0.026(3)

Largest diff. peak and hole e∙A⁻³ (最大和最小残余密度峰)

0.289 and −0.287

0.14 and −0.16