| Empirical formula |
C22H22N2O4
|
C22H22N2O4
|
C22H22N2O4
|
C22H22N2O4
|
| Formula weight |
378.41 |
378.41 |
378.41 |
378.41 |
| Crystal system |
Triclinic |
Orthorhombic |
Monoclinic |
Monoclinic |
| Space group |
P1̄ |
P212121
|
P21/c |
P21
|
|
a/Å |
5.9187(2) |
3.91720(10) |
13.4185(5) |
8.8556(2) |
|
b/Å |
8.0533(3) |
9.6395(2) |
9.8231(4) |
10.0594(3) |
|
c/Å |
10.5862(3) |
50.1648(11) |
7.2136(3) |
21.7173(6) |
|
α/° |
99.782(3) |
90 |
90 |
90 |
|
β/° |
96.732(3) |
90 |
90.961(4) |
98.001(3) |
|
γ/° |
102.517(3) |
90 |
90 |
90 |
| Volume/Å3
|
479.17(3) |
1894.22(7) |
950.70(7) |
1915.79(9) |
|
Z
|
1 |
4 |
2 |
4 |
|
Z′ |
0.5 |
1 |
0.5 |
2 |
|
ρ
calc g cm−3
|
1.311 |
1.327 |
1.322 |
1.312 |
|
μ/mm−1
|
0.742 |
0.751 |
0.748 |
0.742 |
|
F(000) |
200.0 |
800.0 |
400.0 |
800.0 |
| Crystal size/mm3
|
0.21 × 0.11 × 0.09 |
0.32 × 0.05 × 0.02 |
0.14 × 0.07 × 0.01 |
0.29 × 0.08 × 0.01 |
| Radiation |
CuKα (λ = 1.54184 Å) |
CuKα (λ = 1.54184 Å) |
CuKα (λ = 1.54184 Å) |
CuKα (λ = 1.54184 Å) |
| 2Θ range for data collection/° |
8.586 to 154.632 |
7.048 to 147.28 |
6.588 to 152.874 |
4.108 to 154.092 |
| Index ranges |
−7 ≤ h ≤ 7, −10 ≤ k ≤ 10, −13 ≤ l ≤ 12 |
−1 ≤ h ≤ 4, −11 ≤ k ≤ 11, −62 ≤ l ≤ 60 |
−16 ≤ h ≤ 16, −12 ≤ k ≤ 11, −8 ≤ l ≤ 8 |
−10 ≤ h ≤ 9, −12 ≤ k ≤ 12, −26 ≤ l ≤ 27 |
| Reflections collected |
9088 |
8816 |
8654 |
22 630 |
| Independent reflections |
1892 [Rint = 0.0282, Rsigma = 0.0200] |
3665 [Rint = 0.0250, Rsigma = 0.0338] |
1866 [Rint = 0.0295, Rsigma = 0.0269] |
7157 [Rint = 0.0405, Rsigma = 0.0422] |
| Data/restraints/parameters |
1892/0/129 |
3665/0/255 |
1866/0/128 |
7157/1/509 |
| Goodness-of-fit on F2
|
1.058 |
1.044 |
1.067 |
1.031 |
| Final R indexes [I ≥ 2σ(I)] |
R
1 = 0.0362, wR2 = 0.1011 |
R
1 = 0.0356, wR2 = 0.0915 |
R
1 = 0.0386, wR2 = 0.0977 |
R
1 = 0.0378, wR2 = 0.0980 |
| Final R indexes [all data] |
R
1 = 0.0404, wR2 = 0.1057 |
R
1 = 0.0398, wR2 = 0.0942 |
R
1 = 0.0455, wR2 = 0.1032 |
R
1 = 0.0420, wR2 = 0.1006 |
| Largest diff. peak/hole/e Å−3
|
0.24/−0.18 |
0.29/−0.14 |
0.22/−0.17 |
0.35/−0.19 |
| Flack parameter |
n/a |
−0.04(13) |
n/a |
0.39(9) |