SB-1-222PA1 (Compond 37)
|
Table 1 Crystal data and
structure refinement for SB-1-222PA1 |
|
|
Identification
code |
SB-1-222PA1
|
|
Empirical
formula |
C25H23NO4
|
|
Formula
weight |
401.44
|
|
Temperature/K
|
172.3
|
|
Crystal
system |
triclinic
|
|
Space
group |
P-1
|
|
a/Å
|
9.0316(2)
|
|
b/Å
|
10.4052(2)
|
|
c/Å
|
10.9083(3)
|
|
α/°
|
99.9550(10)
|
|
β/°
|
97.1890(10)
|
|
γ/°
|
97.4110(10)
|
|
Volume/Å3
|
989.77(4)
|
|
Z
|
2
|
|
ρcalcmg/mm3
|
1.347
|
|
m/mm‑1
|
0.091
|
|
F(000)
|
424.0
|
|
Crystal
size/mm3 |
0.735
× 0.675 × 0.418 |
|
2Θ
range for data collection |
3.834
to 75.716° |
|
Index
ranges |
-15
≤ h ≤ 15, -17 ≤ k ≤ 17, -18 ≤ l ≤ 18 |
|
Reflections
collected |
40859
|
|
Independent
reflections |
10498[R(int)
= 0.0476] |
|
Data/restraints/parameters
|
10498/0/363
|
|
Goodness-of-fit
on F2 |
1.028
|
|
Final
R indexes [I>=2σ (I)] |
R1
= 0.0466, wR2 = 0.1265 |
|
Final
R indexes [all data] |
R1
= 0.0535, wR2 = 0.1355 |
|
Largest
diff. peak/hole / e Å-3 |
0.74/-0.37
|
|
Table 2 Fractional Atomic
Coordinates (×104) and Equivalent Isotropic Displacement
Parameters (Å2×103) for SB-1-222PA1. Ueq is
defined as 1/3 of of the trace of the orthogonalised UIJ tensor. |
||||
|
Atom |
x |
y |
z |
U(eq) |
|
O3 |
6526.0(5) |
3680.6(4) |
-171.8(4) |
13.40(8) |
|
O4 |
8856.3(6) |
1522.4(5) |
-1118.2(5) |
19.99(9) |
|
O1 |
8773.4(7) |
4581.7(6) |
-1411.7(5) |
22.27(10) |
|
O2 |
7345.2(7) |
3556.8(7) |
-3247.7(5) |
28.70(13) |
|
C18 |
2896.0(8) |
1267.0(8) |
5167.2(6) |
20.20(12) |
|
C22 |
8577.8(8) |
1784.8(8) |
3971.2(7) |
21.76(12) |
|
C23 |
9326.5(8) |
1101.0(8) |
3085.6(7) |
21.53(12) |
|
C19 |
2920.8(8) |
2602.2(8) |
5146.4(6) |
20.72(12) |
|
C25 |
9775.4(9) |
5332.9(7) |
-2071.7(8) |
22.87(13) |
|
C26 |
10842.6(10) |
4508.4(8) |
-2653.3(11) |
30.56(17) |
|
N1 |
7014.5(6) |
1680.0(5) |
207.5(5) |
13.36(8) |
|
C13 |
4502.2(7) |
1942.6(6) |
-757.0(6) |
13.53(9) |
|
C3 |
5842.2(6) |
2545.7(5) |
276.9(5) |
12.16(9) |
|
C8 |
5624.0(7) |
2828.7(6) |
1632.0(5) |
12.98(9) |
|
C6 |
7643.7(7) |
1603.6(6) |
1444.8(6) |
13.72(9) |
|
C2 |
6797.7(7) |
2913.3(6) |
-1336.8(5) |
13.69(9) |
|
C7 |
6859.3(7) |
2282.8(6) |
2318.4(6) |
14.06(9) |
|
C15 |
3638.8(7) |
2279.5(6) |
3067.4(6) |
14.51(9) |
|
C5 |
7744.5(7) |
1930.5(6) |
-788.9(6) |
14.30(9) |
|
C9 |
3990.1(7) |
2775.0(6) |
1911.7(6) |
14.00(9) |
|
C14 |
5189.4(7) |
2223.6(6) |
-1933.5(6) |
14.82(10) |
|
C10 |
5000.5(7) |
4081.0(6) |
2091.5(6) |
16.23(10) |
|
C12 |
3133.7(7) |
2594.9(6) |
-472.3(6) |
16.1(1) |
|
C11 |
2716.4(7) |
2341.8(6) |
793.1(6) |
16.41(10) |
|
C24 |
8862.3(7) |
991.6(7) |
1796.6(6) |
17.33(10) |
|
C1 |
7653.1(7) |
3721.1(6) |
-2120.4(6) |
16.23(10) |
|
C16 |
3610.3(8) |
940.2(6) |
3097.2(6) |
17.44(10) |
|
C21 |
7331.6(8) |
2373.1(7) |
3597.8(6) |
18.15(11) |
|
C20 |
3293.4(8) |
3111.4(7) |
4105.1(6) |
17.86(11) |
|
C17 |
3248.0(8) |
431.1(7) |
4139.1(7) |
19.43(11) |
|
Table 3 Anisotropic Displacement
Parameters (Å2×103) for SB-1-222PA1. The Anisotropic
displacement factor exponent takes the form: -2π2[h2a*2U11+...+2hka×b×U12] |
||||||
|
Atom |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
|
O3 |
16.01(18) |
10.61(16) |
13.36(17) |
2.36(12) |
2.71(13) |
0.69(13) |
|
O4 |
17.2(2) |
22.3(2) |
22.3(2) |
4.18(17) |
5.70(16) |
7.08(17) |
|
O1 |
23.8(2) |
20.1(2) |
20.3(2) |
2.07(17) |
5.72(18) |
-6.24(18) |
|
O2 |
25.7(3) |
42.6(3) |
16.2(2) |
10.0(2) |
1.44(19) |
-4.7(2) |
|
C18 |
18.2(3) |
26.2(3) |
16.1(2) |
6.3(2) |
1.7(2) |
1.0(2) |
|
C22 |
18.8(3) |
27.5(3) |
18.6(3) |
9.6(2) |
-3.0(2) |
0.3(2) |
|
C23 |
16.0(2) |
26.0(3) |
23.4(3) |
11.2(2) |
-2.4(2) |
2.5(2) |
|
C19 |
21.3(3) |
24.9(3) |
15.4(2) |
1.8(2) |
3.6(2) |
3.5(2) |
|
C25 |
22.1(3) |
16.1(3) |
32.5(3) |
7.0(2) |
11.0(3) |
0.9(2) |
|
C26 |
20.8(3) |
21.5(3) |
51.9(5) |
7.4(3) |
13.3(3) |
4.3(2) |
|
N1 |
12.98(19) |
13.54(19) |
14.02(19) |
3.48(14) |
0.88(15) |
3.71(15) |
|
C13 |
13.2(2) |
12.1(2) |
14.5(2) |
2.56(16) |
-0.11(16) |
1.41(16) |
|
C3 |
12.4(2) |
10.28(19) |
13.8(2) |
2.87(15) |
1.13(16) |
1.83(15) |
|
C8 |
13.4(2) |
11.7(2) |
13.6(2) |
2.67(15) |
1.48(16) |
1.57(16) |
|
C6 |
12.4(2) |
13.3(2) |
15.3(2) |
4.48(16) |
-0.18(16) |
1.05(16) |
|
C2 |
15.3(2) |
12.8(2) |
12.6(2) |
2.36(16) |
1.69(16) |
1.53(17) |
|
C7 |
13.3(2) |
14.1(2) |
14.3(2) |
4.02(16) |
0.34(16) |
0.30(16) |
|
C15 |
14.0(2) |
13.8(2) |
16.1(2) |
2.73(17) |
3.15(17) |
2.48(17) |
|
C5 |
14.4(2) |
13.5(2) |
14.6(2) |
2.01(16) |
1.58(17) |
2.00(17) |
|
C9 |
14.0(2) |
12.3(2) |
16.1(2) |
2.92(16) |
2.87(17) |
2.42(16) |
|
C14 |
15.6(2) |
14.2(2) |
13.9(2) |
2.43(16) |
0.01(17) |
1.74(17) |
|
C10 |
19.0(2) |
11.3(2) |
18.4(2) |
2.21(17) |
3.98(19) |
2.25(18) |
|
C12 |
14.1(2) |
16.8(2) |
18.0(2) |
4.97(18) |
0.58(18) |
3.78(18) |
|
C11 |
13.0(2) |
17.7(2) |
18.8(2) |
4.21(19) |
1.77(18) |
2.95(18) |
|
C24 |
13.4(2) |
18.1(2) |
21.2(3) |
7.4(2) |
-0.19(19) |
2.89(18) |
|
C1 |
16.8(2) |
16.0(2) |
16.5(2) |
4.74(18) |
3.05(18) |
2.03(18) |
|
C16 |
19.4(3) |
14.7(2) |
19.4(2) |
4.56(18) |
5.6(2) |
2.69(19) |
|
C21 |
18.0(2) |
21.2(3) |
14.3(2) |
5.24(19) |
-0.46(18) |
0.0(2) |
|
C20 |
19.6(3) |
17.4(2) |
16.7(2) |
1.69(18) |
3.65(19) |
4.51(19) |
|
C17 |
19.8(3) |
18.9(3) |
20.8(3) |
7.4(2) |
3.7(2) |
1.8(2) |
|
Table 4 Bond Lengths for
SB-1-222PA1. |
||||||
|
Atom |
Atom |
Length/Å |
|
Atom |
Atom |
Length/Å |
|
O3 |
C3 |
1.4502(7) |
|
C13 |
C12 |
1.5246(9) |
|
O3 |
C2 |
1.4458(7) |
|
C3 |
C8 |
1.4993(8) |
|
O4 |
C5 |
1.2104(8) |
|
C8 |
C7 |
1.4932(8) |
|
O1 |
C25 |
1.4572(9) |
|
C8 |
C9 |
1.5398(8) |
|
O1 |
C1 |
1.3245(8) |
|
C8 |
C10 |
1.5167(8) |
|
O2 |
C1 |
1.2034(8) |
|
C6 |
C7 |
1.4052(9) |
|
C18 |
C19 |
1.3908(11) |
|
C6 |
C24 |
1.3869(9) |
|
C18 |
C17 |
1.3924(10) |
|
C2 |
C5 |
1.5631(8) |
|
C22 |
C23 |
1.3952(11) |
|
C2 |
C14 |
1.5432(9) |
|
C22 |
C21 |
1.3988(10) |
|
C2 |
C1 |
1.5101(8) |
|
C23 |
C24 |
1.3967(10) |
|
C7 |
C21 |
1.3906(9) |
|
C19 |
C20 |
1.3936(10) |
|
C15 |
C9 |
1.4961(8) |
|
C25 |
C26 |
1.4986(11) |
|
C15 |
C16 |
1.3966(9) |
|
N1 |
C3 |
1.4768(8) |
|
C15 |
C20 |
1.3954(9) |
|
N1 |
C6 |
1.4170(8) |
|
C9 |
C10 |
1.5036(9) |
|
N1 |
C5 |
1.3845(8) |
|
C9 |
C11 |
1.5298(9) |
|
C13 |
C3 |
1.5323(8) |
|
C12 |
C11 |
1.5320(9) |
|
C13 |
C14 |
1.5492(9) |
|
C16 |
C17 |
1.3913(9) |
|
Table 5 Bond Angles for
SB-1-222PA1. |
||||||||
|
Atom |
Atom |
Atom |
Angle/˚ |
|
Atom |
Atom |
Atom |
Angle/˚ |
|
C2 |
O3 |
C3 |
94.43(4) |
|
C14 |
C2 |
C5 |
111.20(5) |
|
C1 |
O1 |
C25 |
116.56(6) |
|
C1 |
C2 |
C5 |
112.54(5) |
|
C19 |
C18 |
C17 |
119.73(6) |
|
C1 |
C2 |
C14 |
116.62(5) |
|
C23 |
C22 |
C21 |
121.14(6) |
|
C6 |
C7 |
C8 |
109.39(5) |
|
C22 |
C23 |
C24 |
121.00(6) |
|
C21 |
C7 |
C8 |
131.48(6) |
|
C18 |
C19 |
C20 |
120.60(6) |
|
C21 |
C7 |
C6 |
119.12(6) |
|
O1 |
C25 |
C26 |
111.46(6) |
|
C16 |
C15 |
C9 |
119.25(5) |
|
C6 |
N1 |
C3 |
109.07(5) |
|
C20 |
C15 |
C9 |
121.82(5) |
|
C5 |
N1 |
C3 |
106.22(5) |
|
C20 |
C15 |
C16 |
118.90(6) |
|
C5 |
N1 |
C6 |
129.02(5) |
|
O4 |
C5 |
N1 |
128.65(6) |
|
C3 |
C13 |
C14 |
100.18(4) |
|
O4 |
C5 |
C2 |
129.41(6) |
|
C12 |
C13 |
C3 |
109.09(5) |
|
N1 |
C5 |
C2 |
101.90(5) |
|
C12 |
C13 |
C14 |
116.74(5) |
|
C15 |
C9 |
C8 |
117.55(5) |
|
O3 |
C3 |
N1 |
102.19(4) |
|
C15 |
C9 |
C10 |
117.58(5) |
|
O3 |
C3 |
C13 |
103.32(4) |
|
C15 |
C9 |
C11 |
113.52(5) |
|
O3 |
C3 |
C8 |
114.28(5) |
|
C10 |
C9 |
C8 |
59.77(4) |
|
N1 |
C3 |
C13 |
108.86(5) |
|
C10 |
C9 |
C11 |
120.79(5) |
|
N1 |
C3 |
C8 |
106.06(5) |
|
C11 |
C9 |
C8 |
117.48(5) |
|
C8 |
C3 |
C13 |
120.60(5) |
|
C2 |
C14 |
C13 |
101.41(5) |
|
C3 |
C8 |
C9 |
117.31(5) |
|
C9 |
C10 |
C8 |
61.30(4) |
|
C3 |
C8 |
C10 |
117.45(5) |
|
C13 |
C12 |
C11 |
109.69(5) |
|
C7 |
C8 |
C3 |
105.07(5) |
|
C9 |
C11 |
C12 |
115.26(5) |
|
C7 |
C8 |
C9 |
126.06(5) |
|
C6 |
C24 |
C23 |
117.02(6) |
|
C7 |
C8 |
C10 |
126.86(5) |
|
O1 |
C1 |
C2 |
111.35(5) |
|
C10 |
C8 |
C9 |
58.93(4) |
|
O2 |
C1 |
O1 |
125.91(6) |
|
C7 |
C6 |
N1 |
109.62(5) |
|
O2 |
C1 |
C2 |
122.72(6) |
|
C24 |
C6 |
N1 |
127.36(6) |
|
C17 |
C16 |
C15 |
121.14(6) |
|
C24 |
C6 |
C7 |
123.01(6) |
|
C7 |
C21 |
C22 |
118.69(6) |
|
O3 |
C2 |
C5 |
99.24(4) |
|
C19 |
C20 |
C15 |
120.06(6) |
|
O3 |
C2 |
C14 |
101.86(5) |
|
C16 |
C17 |
C18 |
119.56(6) |
|
O3 |
C2 |
C1 |
113.58(5) |
|
|
|
|
|
|
Table 6 Torsion Angles for
SB-1-222PA1. |
||||||||||
|
A |
B |
C |
D |
Angle/˚ |
|
A |
B |
C |
D |
Angle/˚ |
|
O3 |
C3 |
C8 |
C7 |
-103.10(5) |
|
C7 |
C8 |
C9 |
C11 |
-133.29(6) |
|
O3 |
C3 |
C8 |
C9 |
111.31(6) |
|
C7 |
C8 |
C10 |
C9 |
-114.03(6) |
|
O3 |
C3 |
C8 |
C10 |
44.03(7) |
|
C7 |
C6 |
C24 |
C23 |
-1.60(9) |
|
O3 |
C2 |
C5 |
O4 |
-139.07(7) |
|
C15 |
C9 |
C10 |
C8 |
107.43(6) |
|
O3 |
C2 |
C5 |
N1 |
38.83(5) |
|
C15 |
C9 |
C11 |
C12 |
-168.73(5) |
|
O3 |
C2 |
C14 |
C13 |
-36.80(5) |
|
C15 |
C16 |
C17 |
C18 |
0.50(10) |
|
O3 |
C2 |
C1 |
O1 |
42.17(7) |
|
C5 |
N1 |
C3 |
O3 |
-31.16(6) |
|
O3 |
C2 |
C1 |
O2 |
-139.35(7) |
|
C5 |
N1 |
C3 |
C13 |
77.69(6) |
|
C18 |
C19 |
C20 |
C15 |
0.32(11) |
|
C5 |
N1 |
C3 |
C8 |
-151.16(5) |
|
C22 |
C23 |
C24 |
C6 |
0.73(10) |
|
C5 |
N1 |
C6 |
C7 |
136.26(6) |
|
C23 |
C22 |
C21 |
C7 |
-0.98(11) |
|
C5 |
N1 |
C6 |
C24 |
-42.47(10) |
|
C19 |
C18 |
C17 |
C16 |
-0.47(11) |
|
C5 |
C2 |
C14 |
C13 |
68.11(6) |
|
C25 |
O1 |
C1 |
O2 |
-4.18(11) |
|
C5 |
C2 |
C1 |
O1 |
-69.59(7) |
|
C25 |
O1 |
C1 |
C2 |
174.25(6) |
|
C5 |
C2 |
C1 |
O2 |
108.89(8) |
|
N1 |
C3 |
C8 |
C7 |
8.68(6) |
|
C9 |
C8 |
C7 |
C6 |
135.57(6) |
|
N1 |
C3 |
C8 |
C9 |
-136.92(5) |
|
C9 |
C8 |
C7 |
C21 |
-46.24(10) |
|
N1 |
C3 |
C8 |
C10 |
155.81(5) |
|
C9 |
C15 |
C16 |
C17 |
-178.21(6) |
|
N1 |
C6 |
C7 |
C8 |
0.83(7) |
|
C9 |
C15 |
C20 |
C19 |
177.75(6) |
|
N1 |
C6 |
C7 |
C21 |
-177.62(5) |
|
C14 |
C13 |
C3 |
O3 |
35.38(5) |
|
N1 |
C6 |
C24 |
C23 |
176.98(6) |
|
C14 |
C13 |
C3 |
N1 |
-72.70(5) |
|
C13 |
C3 |
C8 |
C7 |
132.81(5) |
|
C14 |
C13 |
C3 |
C8 |
164.50(5) |
|
C13 |
C3 |
C8 |
C9 |
-12.78(7) |
|
C14 |
C13 |
C12 |
C11 |
-173.61(5) |
|
C13 |
C3 |
C8 |
C10 |
-80.06(7) |
|
C14 |
C2 |
C5 |
O4 |
114.29(7) |
|
C13 |
C12 |
C11 |
C9 |
55.51(7) |
|
C14 |
C2 |
C5 |
N1 |
-67.81(6) |
|
C3 |
O3 |
C2 |
C5 |
-55.88(5) |
|
C14 |
C2 |
C1 |
O1 |
160.17(6) |
|
C3 |
O3 |
C2 |
C14 |
58.23(5) |
|
C14 |
C2 |
C1 |
O2 |
-21.35(9) |
|
C3 |
O3 |
C2 |
C1 |
-175.53(5) |
|
C10 |
C8 |
C7 |
C6 |
-149.03(6) |
|
C3 |
N1 |
C6 |
C7 |
4.92(6) |
|
C10 |
C8 |
C7 |
C21 |
29.16(10) |
|
C3 |
N1 |
C6 |
C24 |
-173.82(6) |
|
C10 |
C8 |
C9 |
C15 |
-107.48(6) |
|
C3 |
N1 |
C5 |
O4 |
173.34(6) |
|
C10 |
C8 |
C9 |
C11 |
111.39(6) |
|
C3 |
N1 |
C5 |
C2 |
-4.58(6) |
|
C10 |
C9 |
C11 |
C12 |
43.39(8) |
|
C3 |
C13 |
C14 |
C2 |
0.86(5) |
|
C12 |
C13 |
C3 |
O3 |
-87.71(5) |
|
C3 |
C13 |
C12 |
C11 |
-61.04(6) |
|
C12 |
C13 |
C3 |
N1 |
164.22(5) |
|
C3 |
C8 |
C7 |
C6 |
-6.04(6) |
|
C12 |
C13 |
C3 |
C8 |
41.42(7) |
|
C3 |
C8 |
C7 |
C21 |
172.15(6) |
|
C12 |
C13 |
C14 |
C2 |
118.42(5) |
|
C3 |
C8 |
C9 |
C15 |
145.39(5) |
|
C11 |
C9 |
C10 |
C8 |
-105.93(6) |
|
C3 |
C8 |
C9 |
C10 |
-107.13(6) |
|
C24 |
C6 |
C7 |
C8 |
179.63(6) |
|
C3 |
C8 |
C9 |
C11 |
4.26(7) |
|
C24 |
C6 |
C7 |
C21 |
1.18(9) |
|
C3 |
C8 |
C10 |
C9 |
106.90(6) |
|
C1 |
O1 |
C25 |
C26 |
-75.72(9) |
|
C8 |
C7 |
C21 |
C22 |
-177.90(6) |
|
C1 |
C2 |
C5 |
O4 |
-18.66(9) |
|
C8 |
C9 |
C11 |
C12 |
-26.08(8) |
|
C1 |
C2 |
C5 |
N1 |
159.24(5) |
|
C6 |
N1 |
C3 |
O3 |
111.44(5) |
|
C1 |
C2 |
C14 |
C13 |
-161.02(5) |
|
C6 |
N1 |
C3 |
C13 |
-139.72(5) |
|
C16 |
C15 |
C9 |
C8 |
-70.88(8) |
|
C6 |
N1 |
C3 |
C8 |
-8.56(6) |
|
C16 |
C15 |
C9 |
C10 |
-139.27(6) |
|
C6 |
N1 |
C5 |
O4 |
40.99(10) |
|
C16 |
C15 |
C9 |
C11 |
71.74(7) |
|
C6 |
N1 |
C5 |
C2 |
-136.93(6) |
|
C16 |
C15 |
C20 |
C19 |
-0.30(10) |
|
C6 |
C7 |
C21 |
C22 |
0.15(9) |
|
C21 |
C22 |
C23 |
C24 |
0.54(11) |
|
C2 |
O3 |
C3 |
N1 |
54.44(5) |
|
C20 |
C15 |
C9 |
C8 |
111.08(7) |
|
C2 |
O3 |
C3 |
C13 |
-58.58(5) |
|
C20 |
C15 |
C9 |
C10 |
42.68(8) |
|
C2 |
O3 |
C3 |
C8 |
168.52(5) |
|
C20 |
C15 |
C9 |
C11 |
-106.31(7) |
|
C7 |
C8 |
C9 |
C15 |
7.84(8) |
|
C20 |
C15 |
C16 |
C17 |
-0.11(10) |
|
C7 |
C8 |
C9 |
C10 |
115.32(7) |
|
C17 |
C18 |
C19 |
C20 |
0.07(11) |
|
Table 7 Hydrogen Atom Coordinates
(Å×104) and Isotropic Displacement Parameters (Å2×103)
for SB-1-222PA1. |
||||
|
Atom |
x |
y |
z |
U(eq) |
|
H13 |
4253(13) |
979(12) |
-775(11) |
16(2) |
|
H14A |
5170(15) |
1419(14) |
-2589(13) |
26(3) |
|
H14B |
4670(13) |
2833(12) |
-2331(11) |
18(3) |
|
H12A |
3337(15) |
3555(13) |
-472(12) |
24(3) |
|
H12B |
2254(14) |
2226(13) |
-1138(12) |
22(3) |
|
H11A |
2363(15) |
1401(13) |
711(12) |
25(3) |
|
H11B |
1821(16) |
2792(14) |
997(13) |
29(3) |
|
H10A |
4813(14) |
4645(13) |
1495(12) |
22(3) |
|
H10B |
5389(14) |
4532(13) |
2933(12) |
23(3) |
|
H25A |
10343(17) |
6082(15) |
-1388(15) |
36(4) |
|
H25B |
9161(18) |
5646(16) |
-2708(15) |
41(4) |
|
H24 |
9410(15) |
520(14) |
1160(13) |
27(3) |
|
H23 |
10165(16) |
662(14) |
3336(13) |
31(3) |
|
H22 |
8948(17) |
1874(15) |
4862(14) |
35(4) |
|
H21 |
6829(14) |
2851(13) |
4230(12) |
24(3) |
|
H26A |
11537(19) |
5033(17) |
-3095(15) |
43(4) |
|
H26B |
10310(20) |
3710(20) |
-3281(19) |
60(5) |
|
H26C |
11410(20) |
4220(20) |
-1967(19) |
63(5) |
|
H20 |
3329(15) |
4049(14) |
4103(13) |
27(3) |
|
H19 |
2670(16) |
3194(14) |
5857(13) |
30(3) |
|
H18 |
2614(17) |
902(15) |
5895(14) |
34(3) |
|
H17 |
3243(16) |
-496(14) |
4139(13) |
29(3) |
|
H16 |
3860(15) |
377(14) |
2371(13) |
29(3) |
Experimental
Single
crystals of C25H23NO4 [SB-1-222PA1] were [ether/hexanes].
A suitable crystal was selected and [] on a apex2_Mo diffractometer. The crystal was kept at
172.3 K during data collection. Using Olex2 [1], the structure was solved with
the Superflip [2] structure solution program using Charge Flipping and refined
with the ShelXL [3] refinement package using Least Squares minimisation.
- O.
V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
Puschmann, OLEX2: a complete structure solution, refinement and analysis
program. J. Appl. Cryst. (2009). 42, 339-341.
- SHELXS-97
(Sheldrick, 2008)
- SHELXL-97
(Sheldrick, 2008)
Crystal
structure determination of [SB-1-222PA1]
Crystal
Data for C25H23NO4
(M =401.44): triclinic, space group P-1 (no. 2), a =
9.0316(2) Å, b = 10.4052(2) Å, c =
10.9083(3) Å, α = 99.9550(10)°, β = 97.1890(10)°, γ =
97.4110(10)°, V = 989.77(4) Å3, Z = 2, T =
172.3 K, μ(MoKα) = 0.091 mm-1, Dcalc =
1.347 g/mm3, 40859 reflections measured (3.834 ≤ 2Θ ≤ 75.716),
10498 unique (Rint = 0.0476) which were used in all
calculations. The final R1 was 0.0466 (I > 2σ(I)) and wR2
was 0.1355 (all data).
This report has been created with Olex2, compiled on Dec 5 2012 16:17:34. Please let us know if there are any errors or if you would like to have additional featrues.