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Computed structures for trianglimines 18 and 21
Supplementary Material (ESI) for Organic & Biomolecular Chemistry
This journal is © The Royal Society of Chemistry 2011
Table 1 Some selected bond lengths and angles for trianglimines 18 and 21.
PM3 a PM3 b X-ray 28 Bond / Angel
(Å, °)
1.46
1.46
1.29
1.29
1.47
1.47
1.54
1.38
—
1.46
1.47
1.29
1.29
1.47
1.47
1.54
1.38
1.38
1.45
1.44
1.29
1.27
1.46
1.47
1.52
1.34
1.34
C41-C42
C05-C06
N01-C42
N04-C05
N04-C03
N01-C02
C02-C03
O01-C07
O03-C41
120.71
121.25
120.39
120.89
109.00
109.07
115.47
120.94
120.91
120.51
120.54
109.68
109.26
115.93
118.70
119.40
123.02
122.60
110.20
108.90
120.10
C05-N04-C03
C42-N01-C02
N04-C05-C06
N01-C42-C41
N04-C03-C02
N01-C02-C03
O01-C07-C06
Computed values of the bond lengths and angles for trianglimines 18 a and 21 b using
the Polak-Ribiere conjugate gradient with rms 0.1 Kcal/mol.
Table 2 Crystallographic data for the substituted monoaldehyde (6)
Formula C 28 H 34 Br 2 N 4 O 6 Z 2 Selected bond lengths (Å)
and angles (º)
fw/g mol −1 682.41 D c /g cm −3 3.191
Crystal system Triclinic μ/mm −1 5.806
Space group P1 Reflections:
a/Å 7.8543(6) Collected 38893
b/Å 9.3193(7) Unique (R int ) 2900 (0.0569)
c/Å 10.5343(6) Observed [I > 2σ(I)] 2631
α (°) 95.589(4) Parameters 804
β (°) 110.786(2) R(F) a [I > 2σ (I)] 0.0274
γ(°) 95.620(4) wR(F 2 ) b (all data) 0.0840
V/Å 3 710.15(9) GoF 1.003
a
R = ∑||F o |-|F c ||/∑|F o |.
b R w = [∑w(F 2 o -F 2 c ) 2 /∑w(F 2 o ) 2 ] 1/2 .
O(1)-C(1)
C(1)-C(2)
C(5)-Br
C(3)-N(1)
C(12)-N(2)
C(3)-N(1)-C(8)
C(3)-N(1)-C(10)
C(12)-N(2)-C(9)
C(12)-N(2)-C(11)
N(2)-C(12)-O(3)
C(12)-O(3)-C(13)
1.206(1)
1.475(1)
1.898(1)
1.415(1)
1.365(1)
115.810(4)
117.271(7)
123.382(7)
117.503(4)
110.899(4)
116.706(4)
S16