| Identification code | cu_20220621_Zh_Wx_TLC_top_0m |
| Empirical formula | C26H32N2O6 |
| Formula weight | 468.53 |
| Temperature/K | 193.00 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 8.6768(2) |
| b/Å | 14.2601(3) |
| c/Å | 20.0588(4) |
| α/° | 90 |
| β/° | 92.1130(10) |
| γ/° | 90 |
| Volume/Å3 | 2480.23(9) |
| Z | 4 |
| ρcalcg/cm3 | 1.255 |
| μ/mm‑1 | 0.730 |
| F(000) | 1000.0 |
| Crystal size/mm3 | 0.16 × 0.13 × 0.12 |
| Radiation | CuKα (λ = 1.54178) |
| 2Θ range for data collection/° | 7.608 to 136.598 |
| Index ranges | -10 ≤ h ≤ 10, -17 ≤ k ≤ 15, -23 ≤ l ≤ 24 |
| Reflections collected | 37603 |
| Independent reflections | 4540 [Rint = 0.0384, Rsigma = 0.0207] |
| Data/restraints/parameters | 4540/0/312 |
| Goodness-of-fit on F2 | 1.029 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0414, wR2 = 0.1038 |
| Final R indexes [all data] | R1 = 0.0492, wR2 = 0.1100 |
| Largest diff. peak/hole / e Å-3 | 0.66/-0.42 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| O(1) | 7160.6(15) | 5345.9(11) | 6380.2(6) | 62.3(4) |
| O(2) | 5844.2(11) | 6153.8(8) | 5596.4(5) | 36.9(3) |
| O(3) | 5385.7(13) | 4796.3(9) | 7403.8(6) | 46.5(3) |
| O(4) | 1073.9(11) | 4427.8(8) | 6778.0(5) | 35.9(3) |
| O(5) | -230.2(13) | 3437.1(8) | 6105.9(6) | 44.7(3) |
| O(6) | -1575.6(15) | 2354.5(8) | 7721.2(7) | 52.6(3) |
| N(1) | 4715.0(13) | 5863.7(8) | 6562.4(6) | 29.7(3) |
| N(2) | 1536.0(14) | 5655.0(10) | 8399.7(6) | 37.7(3) |
| C(1) | 7124.1(17) | 6151.3(11) | 5111.7(8) | 37.0(4) |
| C(2) | 8456(2) | 6708.1(15) | 5402.0(10) | 58.2(5) |
| C(3) | 6352(2) | 6629.8(18) | 4514.9(10) | 69.3(6) |
| C(4) | 7562(2) | 5161.3(13) | 4934.4(9) | 49.1(4) |
| C(5) | 6034.8(17) | 5745.8(11) | 6179.9(7) | 33.6(3) |
| C(6) | 3530.0(15) | 6561.0(10) | 6475.6(7) | 30.4(3) |
| C(7) | 3176.7(17) | 7132.1(11) | 5935.2(8) | 39.0(4) |
| C(8) | 1963.8(19) | 7767.0(12) | 5993.8(10) | 46.4(4) |
| C(9) | 1152.6(18) | 7829.9(12) | 6569.9(11) | 49.3(5) |
| C(10) | 1515.8(18) | 7250.9(11) | 7105.7(10) | 46.0(4) |
| C(11) | 2695.5(16) | 6603.7(10) | 7054.8(8) | 35.0(3) |
| C(12) | 3304.6(17) | 5910.6(11) | 7557.6(8) | 35.1(3) |
| C(13) | 4603.1(16) | 5435.2(11) | 7191.3(8) | 32.9(3) |
| C(14) | 3926(2) | 6364.3(14) | 8224.8(8) | 48.9(4) |
| C(15) | 2928.4(19) | 5962.3(14) | 8768.3(9) | 46.4(4) |
| C(16) | 2141.2(16) | 5180.2(11) | 7811.9(7) | 33.2(3) |
| C(17) | 742.3(16) | 4912.0(11) | 7392.0(7) | 31.3(3) |
| C(18) | -143.6(17) | 3858.1(11) | 6623.4(8) | 33.6(3) |
| C(19) | -1249.1(16) | 3840.0(10) | 7201.3(7) | 30.7(3) |
| C(20) | -1959.4(17) | 2871.5(11) | 7270.7(8) | 36.0(4) |
| C(21) | -3158(2) | 2615.2(13) | 6748.2(9) | 50.7(4) |
| C(22) | -231.9(16) | 4218.6(10) | 7771.8(7) | 31.1(3) |
| C(23) | -898.3(17) | 4722.5(11) | 8368.1(8) | 35.5(3) |
| C(24) | 487.5(18) | 5086.0(12) | 8790.2(8) | 40.0(4) |
| C(25) | -1946.1(19) | 4100.8(13) | 8775.7(8) | 45.5(4) |
| C(26) | -2737(2) | 4622.7(17) | 9331.4(10) | 62.5(6) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| O(1) | 47.7(7) | 89.9(10) | 50.7(7) | 27.3(7) | 21.8(6) | 37.0(7) |
| O(2) | 28.2(5) | 47.4(6) | 35.8(6) | 8.5(5) | 9.3(4) | 4.9(4) |
| O(3) | 34.1(6) | 53.5(7) | 52.9(7) | 20.3(6) | 13.9(5) | 9.7(5) |
| O(4) | 33.8(5) | 40.4(6) | 34.3(6) | -1.2(4) | 12.4(4) | -4.7(4) |
| O(5) | 47.0(7) | 49.3(7) | 38.5(6) | -5.7(5) | 12.2(5) | -7.5(5) |
| O(6) | 52.3(7) | 41.6(7) | 64.0(8) | 19.8(6) | 4.0(6) | 0.1(5) |
| N(1) | 25.0(6) | 31.5(6) | 32.9(6) | 0.3(5) | 5.1(5) | 2.8(5) |
| N(2) | 32.7(7) | 45.2(8) | 36.0(7) | -5.4(6) | 12.7(5) | -5.8(6) |
| C(1) | 32.1(8) | 43.4(9) | 36.4(8) | 2.2(7) | 13.0(6) | -0.7(6) |
| C(2) | 49.8(10) | 63.6(12) | 62.8(12) | -20.1(10) | 25.0(9) | -19.5(9) |
| C(3) | 58.7(12) | 96.6(17) | 54.1(12) | 33.6(12) | 21.1(10) | 17.5(12) |
| C(4) | 54.4(10) | 49.9(10) | 44.1(9) | -9.7(8) | 17.5(8) | -5.0(8) |
| C(5) | 30.5(7) | 36.9(8) | 33.9(8) | 1.8(6) | 6.9(6) | 6.0(6) |
| C(6) | 22.4(6) | 27.2(7) | 41.8(8) | -3.7(6) | 3.1(6) | -0.5(5) |
| C(7) | 31.9(8) | 38.3(8) | 46.7(9) | 2.5(7) | 0.7(7) | 2.9(6) |
| C(8) | 34.1(8) | 36.6(9) | 68.1(12) | 6.6(8) | -3.2(8) | 4.1(7) |
| C(9) | 28.6(8) | 32.7(9) | 87.1(14) | -1.0(9) | 7.7(8) | 6.1(6) |
| C(10) | 32.1(8) | 36.1(9) | 71.1(12) | -5.7(8) | 20.6(8) | 0.0(7) |
| C(11) | 26.6(7) | 30.6(8) | 48.6(9) | -3.6(6) | 10.6(6) | -3.7(6) |
| C(12) | 28.7(7) | 37.1(8) | 40.1(8) | -2.1(6) | 10.8(6) | -3.6(6) |
| C(13) | 25.3(7) | 35.7(8) | 38.1(8) | 2.9(6) | 6.1(6) | -1.9(6) |
| C(14) | 40.7(9) | 61.0(11) | 45.6(10) | -10.5(8) | 11.5(7) | -16.3(8) |
| C(15) | 40.0(9) | 58.8(11) | 40.9(9) | -9.9(8) | 10.6(7) | -11.8(8) |
| C(16) | 27.9(7) | 37.8(8) | 34.4(8) | 1.1(6) | 10.8(6) | -0.9(6) |
| C(17) | 28.5(7) | 33.7(8) | 32.3(7) | 0.5(6) | 10.9(6) | 1.1(6) |
| C(18) | 32.2(8) | 33.6(8) | 35.3(8) | 4.2(6) | 6.9(6) | 0.4(6) |
| C(19) | 26.3(7) | 31.4(8) | 34.9(8) | 5.1(6) | 7.5(6) | 3.3(6) |
| C(20) | 29.4(7) | 34.2(8) | 45.3(9) | 3.8(7) | 12.3(6) | 3.4(6) |
| C(21) | 44.5(10) | 50.9(10) | 56.9(11) | -2.8(8) | 5.3(8) | -14.1(8) |
| C(22) | 24.8(7) | 33.5(8) | 35.4(8) | 4.6(6) | 8.3(6) | 1.5(6) |
| C(23) | 29.4(7) | 42.8(9) | 35.2(8) | 2.1(7) | 11.0(6) | 0.3(6) |
| C(24) | 34.8(8) | 51.0(10) | 35.0(8) | -1.3(7) | 13.0(7) | -4.4(7) |
| C(25) | 35.7(8) | 60.5(11) | 41.2(9) | 4.0(8) | 14.8(7) | -8.1(8) |
| C(26) | 52.6(11) | 87.6(15) | 49.0(11) | -0.3(10) | 27.6(9) | -8.2(10) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| O(1) | C(5) | 1.1882(19) | C(7) | C(8) | 1.397(2) | |
| O(2) | C(1) | 1.5027(17) | C(8) | C(9) | 1.378(3) | |
| O(2) | C(5) | 1.3121(18) | C(9) | C(10) | 1.382(3) | |
| O(3) | C(13) | 1.2048(19) | C(10) | C(11) | 1.385(2) | |
| O(4) | C(17) | 1.4500(17) | C(11) | C(12) | 1.495(2) | |
| O(4) | C(18) | 1.3594(18) | C(12) | C(13) | 1.526(2) | |
| O(5) | C(18) | 1.1990(19) | C(12) | C(14) | 1.564(2) | |
| O(6) | C(20) | 1.2037(19) | C(12) | C(16) | 1.550(2) | |
| N(1) | C(5) | 1.4118(18) | C(14) | C(15) | 1.528(2) | |
| N(1) | C(6) | 1.4363(18) | C(16) | C(17) | 1.501(2) | |
| N(1) | C(13) | 1.4083(19) | C(17) | C(22) | 1.5231(19) | |
| N(2) | C(15) | 1.460(2) | C(18) | C(19) | 1.5320(19) | |
| N(2) | C(16) | 1.4730(18) | C(19) | C(20) | 1.521(2) | |
| N(2) | C(24) | 1.4669(19) | C(19) | C(22) | 1.518(2) | |
| C(1) | C(2) | 1.502(2) | C(20) | C(21) | 1.494(2) | |
| C(1) | C(3) | 1.513(2) | C(22) | C(23) | 1.527(2) | |
| C(1) | C(4) | 1.508(2) | C(23) | C(24) | 1.535(2) | |
| C(6) | C(7) | 1.381(2) | C(23) | C(25) | 1.528(2) | |
| C(6) | C(11) | 1.393(2) | C(25) | C(26) | 1.525(2) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| C(5) | O(2) | C(1) | 120.28(11) | C(13) | C(12) | C(16) | 111.18(12) | |
| C(18) | O(4) | C(17) | 107.55(10) | C(16) | C(12) | C(14) | 101.79(12) | |
| C(5) | N(1) | C(6) | 127.44(12) | O(3) | C(13) | N(1) | 126.05(13) | |
| C(13) | N(1) | C(5) | 121.28(12) | O(3) | C(13) | C(12) | 125.59(14) | |
| C(13) | N(1) | C(6) | 109.65(11) | N(1) | C(13) | C(12) | 108.36(12) | |
| C(15) | N(2) | C(16) | 103.33(11) | C(15) | C(14) | C(12) | 105.60(13) | |
| C(15) | N(2) | C(24) | 114.42(13) | N(2) | C(15) | C(14) | 103.35(13) | |
| C(24) | N(2) | C(16) | 114.80(12) | N(2) | C(16) | C(12) | 102.14(12) | |
| O(2) | C(1) | C(3) | 101.22(12) | N(2) | C(16) | C(17) | 105.16(11) | |
| O(2) | C(1) | C(4) | 110.69(12) | C(17) | C(16) | C(12) | 120.63(13) | |
| C(2) | C(1) | O(2) | 108.94(13) | O(4) | C(17) | C(16) | 114.60(11) | |
| C(2) | C(1) | C(3) | 112.36(17) | O(4) | C(17) | C(22) | 104.29(11) | |
| C(2) | C(1) | C(4) | 112.92(15) | C(16) | C(17) | C(22) | 109.69(12) | |
| C(4) | C(1) | C(3) | 110.10(16) | O(4) | C(18) | C(19) | 109.90(12) | |
| O(1) | C(5) | O(2) | 126.12(13) | O(5) | C(18) | O(4) | 121.34(13) | |
| O(1) | C(5) | N(1) | 123.14(14) | O(5) | C(18) | C(19) | 128.73(14) | |
| O(2) | C(5) | N(1) | 110.72(12) | C(20) | C(19) | C(18) | 110.60(12) | |
| C(7) | C(6) | N(1) | 129.83(13) | C(22) | C(19) | C(18) | 101.62(11) | |
| C(7) | C(6) | C(11) | 121.45(14) | C(22) | C(19) | C(20) | 118.70(12) | |
| C(11) | C(6) | N(1) | 108.72(13) | O(6) | C(20) | C(19) | 121.54(15) | |
| C(6) | C(7) | C(8) | 117.54(15) | O(6) | C(20) | C(21) | 122.88(15) | |
| C(9) | C(8) | C(7) | 121.50(17) | C(21) | C(20) | C(19) | 115.58(14) | |
| C(8) | C(9) | C(10) | 120.28(15) | C(17) | C(22) | C(23) | 108.63(12) | |
| C(9) | C(10) | C(11) | 119.25(16) | C(19) | C(22) | C(17) | 99.89(11) | |
| C(6) | C(11) | C(12) | 110.63(13) | C(19) | C(22) | C(23) | 122.09(12) | |
| C(10) | C(11) | C(6) | 119.93(15) | C(22) | C(23) | C(24) | 106.22(12) | |
| C(10) | C(11) | C(12) | 129.41(15) | C(22) | C(23) | C(25) | 113.33(14) | |
| C(11) | C(12) | C(13) | 102.57(12) | C(25) | C(23) | C(24) | 111.73(13) | |
| C(11) | C(12) | C(14) | 113.95(14) | N(2) | C(24) | C(23) | 112.40(13) | |
| C(11) | C(12) | C(16) | 116.62(13) | C(26) | C(25) | C(23) | 113.63(16) | |
| C(13) | C(12) | C(14) | 111.01(13) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| O(4) | C(17) | C(22) | C(19) | -40.70(13) | C(12) | C(16) | C(17) | C(22) | -177.56(12) | |
| O(4) | C(17) | C(22) | C(23) | -169.59(11) | C(13) | N(1) | C(5) | O(1) | -5.8(2) | |
| O(4) | C(18) | C(19) | C(20) | -144.45(13) | C(13) | N(1) | C(5) | O(2) | 175.79(13) | |
| O(4) | C(18) | C(19) | C(22) | -17.51(15) | C(13) | N(1) | C(6) | C(7) | -178.09(15) | |
| O(5) | C(18) | C(19) | C(20) | 33.6(2) | C(13) | N(1) | C(6) | C(11) | 2.06(16) | |
| O(5) | C(18) | C(19) | C(22) | 160.55(16) | C(13) | C(12) | C(14) | C(15) | -125.94(15) | |
| N(1) | C(6) | C(7) | C(8) | -178.85(14) | C(13) | C(12) | C(16) | N(2) | 151.97(13) | |
| N(1) | C(6) | C(11) | C(10) | 177.67(14) | C(13) | C(12) | C(16) | C(17) | -92.03(16) | |
| N(1) | C(6) | C(11) | C(12) | -0.56(16) | C(14) | C(12) | C(13) | O(3) | 60.8(2) | |
| N(2) | C(16) | C(17) | O(4) | 179.99(11) | C(14) | C(12) | C(13) | N(1) | -119.86(14) | |
| N(2) | C(16) | C(17) | C(22) | -63.12(15) | C(14) | C(12) | C(16) | N(2) | 33.70(15) | |
| C(1) | O(2) | C(5) | O(1) | -0.6(3) | C(14) | C(12) | C(16) | C(17) | 149.69(14) | |
| C(1) | O(2) | C(5) | N(1) | 177.75(12) | C(15) | N(2) | C(16) | C(12) | -49.31(15) | |
| C(5) | O(2) | C(1) | C(2) | -65.02(19) | C(15) | N(2) | C(16) | C(17) | -176.05(13) | |
| C(5) | O(2) | C(1) | C(3) | 176.42(16) | C(15) | N(2) | C(24) | C(23) | -175.91(14) | |
| C(5) | O(2) | C(1) | C(4) | 59.71(19) | C(16) | N(2) | C(15) | C(14) | 44.12(17) | |
| C(5) | N(1) | C(6) | C(7) | 16.5(2) | C(16) | N(2) | C(24) | C(23) | -56.65(18) | |
| C(5) | N(1) | C(6) | C(11) | -163.36(14) | C(16) | C(12) | C(13) | O(3) | -51.8(2) | |
| C(5) | N(1) | C(13) | O(3) | -16.9(2) | C(16) | C(12) | C(13) | N(1) | 127.59(13) | |
| C(5) | N(1) | C(13) | C(12) | 163.79(13) | C(16) | C(12) | C(14) | C(15) | -7.55(17) | |
| C(6) | N(1) | C(5) | O(1) | 158.08(17) | C(16) | C(17) | C(22) | C(19) | -163.88(12) | |
| C(6) | N(1) | C(5) | O(2) | -20.3(2) | C(16) | C(17) | C(22) | C(23) | 67.23(15) | |
| C(6) | N(1) | C(13) | O(3) | 176.65(15) | C(17) | O(4) | C(18) | O(5) | 173.32(14) | |
| C(6) | N(1) | C(13) | C(12) | -2.69(16) | C(17) | O(4) | C(18) | C(19) | -8.46(15) | |
| C(6) | C(7) | C(8) | C(9) | 0.5(2) | C(17) | C(22) | C(23) | C(24) | -58.86(16) | |
| C(6) | C(11) | C(12) | C(13) | -1.00(16) | C(17) | C(22) | C(23) | C(25) | 178.09(13) | |
| C(6) | C(11) | C(12) | C(14) | 119.06(14) | C(18) | O(4) | C(17) | C(16) | 151.27(13) | |
| C(6) | C(11) | C(12) | C(16) | -122.73(14) | C(18) | O(4) | C(17) | C(22) | 31.34(14) | |
| C(7) | C(6) | C(11) | C(10) | -2.2(2) | C(18) | C(19) | C(20) | O(6) | 106.82(17) | |
| C(7) | C(6) | C(11) | C(12) | 179.58(14) | C(18) | C(19) | C(20) | C(21) | -73.51(16) | |
| C(7) | C(8) | C(9) | C(10) | -0.8(3) | C(18) | C(19) | C(22) | C(17) | 34.14(13) | |
| C(8) | C(9) | C(10) | C(11) | -0.5(3) | C(18) | C(19) | C(22) | C(23) | 153.62(13) | |
| C(9) | C(10) | C(11) | C(6) | 1.9(2) | C(19) | C(22) | C(23) | C(24) | -174.03(13) | |
| C(9) | C(10) | C(11) | C(12) | 179.74(16) | C(19) | C(22) | C(23) | C(25) | 62.91(19) | |
| C(10) | C(11) | C(12) | C(13) | -179.01(16) | C(20) | C(19) | C(22) | C(17) | 155.61(12) | |
| C(10) | C(11) | C(12) | C(14) | -58.9(2) | C(20) | C(19) | C(22) | C(23) | -84.91(17) | |
| C(10) | C(11) | C(12) | C(16) | 59.3(2) | C(22) | C(19) | C(20) | O(6) | -10.0(2) | |
| C(11) | C(6) | C(7) | C(8) | 1.0(2) | C(22) | C(19) | C(20) | C(21) | 169.68(13) | |
| C(11) | C(12) | C(13) | O(3) | -177.12(15) | C(22) | C(23) | C(24) | N(2) | 53.78(17) | |
| C(11) | C(12) | C(13) | N(1) | 2.22(15) | C(22) | C(23) | C(25) | C(26) | -174.45(15) | |
| C(11) | C(12) | C(14) | C(15) | 118.86(15) | C(24) | N(2) | C(15) | C(14) | 169.64(14) | |
| C(11) | C(12) | C(16) | N(2) | -90.94(15) | C(24) | N(2) | C(16) | C(12) | -174.59(13) | |
| C(11) | C(12) | C(16) | C(17) | 25.1(2) | C(24) | N(2) | C(16) | C(17) | 58.67(17) | |
| C(12) | C(14) | C(15) | N(2) | -21.50(18) | C(24) | C(23) | C(25) | C(26) | 65.6(2) | |
| C(12) | C(16) | C(17) | O(4) | 65.56(18) | C(25) | C(23) | C(24) | N(2) | 177.83(13) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H(2A) | 8091.03 | 7325.05 | 5542.24 | 87 |
| H(2B) | 9234.67 | 6787.21 | 5064.58 | 87 |
| H(2C) | 8912.84 | 6375.17 | 5788.39 | 87 |
| H(3A) | 5438.51 | 6270.92 | 4367.15 | 104 |
| H(3B) | 7074.82 | 6663.33 | 4151.64 | 104 |
| H(3C) | 6041.83 | 7265.19 | 4639.2 | 104 |
| H(4A) | 8106.62 | 4867.95 | 5316.84 | 74 |
| H(4B) | 8234.86 | 5171.16 | 4552.74 | 74 |
| H(4C) | 6627.79 | 4801.28 | 4818.26 | 74 |
| H(7) | 3738.09 | 7094.33 | 5538.33 | 47 |
| H(8) | 1691.77 | 8164.72 | 5628.13 | 56 |
| H(9) | 340.2 | 8272.92 | 6598.97 | 59 |
| H(10) | 962.39 | 7296.49 | 7504.33 | 55 |
| H(14A) | 5023.38 | 6200.67 | 8311.79 | 59 |
| H(14B) | 3828.63 | 7055.62 | 8205.35 | 59 |
| H(15A) | 3449.02 | 5428.7 | 8998.11 | 56 |
| H(15B) | 2686.67 | 6447.11 | 9101.94 | 56 |
| H(16) | 2708.23 | 4600.61 | 7957.57 | 40 |
| H(17) | 117.93 | 5485.79 | 7285.72 | 38 |
| H(19) | -2096.58 | 4300.62 | 7103.59 | 37 |
| H(21A) | -2701.07 | 2626.44 | 6308.57 | 76 |
| H(21B) | -4008.53 | 3066.43 | 6755.95 | 76 |
| H(21C) | -3548.85 | 1984.54 | 6837.24 | 76 |
| H(22) | 452.8 | 3700.86 | 7942.3 | 37 |
| H(23) | -1510.88 | 5273.15 | 8199.8 | 43 |
| H(24A) | 109.86 | 5467.97 | 9162.55 | 48 |
| H(24B) | 1062.26 | 4545.79 | 8984.72 | 48 |
| H(25A) | -2744.98 | 3819.78 | 8472.39 | 55 |
| H(25B) | -1324.97 | 3582.49 | 8974.64 | 55 |
| H(26A) | -3265.17 | 5177.16 | 9146.11 | 94 |
| H(26B) | -1964.42 | 4818 | 9672 | 94 |
| H(26C) | -3491.34 | 4208.47 | 9533.28 | 94 |
Experimental
Single crystals of C26H32N2O6 [cu_20220621_Zh_Wx_TLC_top_0m] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE diffractometer. The crystal was kept at 193.00 K during data collection. Using Olex2 [1], the structure was solved with the Unknown [2] structure solution program using Unknown and refined with the Unknown [3] refinement package using Unknown minimisation.
Crystal structure determination of [cu_20220621_Zh_Wx_TLC_top_0m]
Crystal Data for C26H32N2O6 (M =468.53 g/mol): monoclinic, space group P21/n (no. 14), a = 8.6768(2) Å, b = 14.2601(3) Å, c = 20.0588(4) Å, β = 92.1130(10)°, V = 2480.23(9) Å3, Z = 4, T = 193.00 K, μ(CuKα) = 0.730 mm-1, Dcalc = 1.255 g/cm3, 37603 reflections measured (7.608° ≤ 2Θ ≤ 136.598°), 4540 unique (Rint = 0.0384, Rsigma = 0.0207) which were used in all calculations. The final R1 was 0.0414 (I > 2σ(I)) and wR2 was 0.1100 (all data).
Refinement model description
Number of restraints - 0, number of constraints - unknown.
Details:
1.a Ternary CH refined with riding coordinates:
C16(H16), C17(H17), C19(H19), C22(H22), C23(H23)
1.b Secondary CH2 refined with riding coordinates:
C14(H14A,H14B), C15(H15A,H15B), C24(H24A,H24B), C25(H25A,H25B)
1.c Aromatic/amide H refined with riding coordinates:
C7(H7), C8(H8), C9(H9), C10(H10)
1.d Idealised Me refined as rotating group:
C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C),
C26(H26A,H26B,H26C)
This report has been created with Olex2, compiled on 2022.04.07 svn.rca3783a0 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.