SHELXL97
2009-09-06
2009-09-07
Acta Crystallographica, Section E
2009
65
10
o2455
o2455
QO
BT5053
V. Manivannan
Department of Research and Development
PRIST University
Vallam
Thanjavur 613 403
Tamil Nadu
India
manivan_1999@yahoo.com
?
04426187785
Diethyl 3,4-bis-(acetoxymethyl)thieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
B. Gunasekaran
R. Sureshbabu
A. K. Mohanakrishnan
G. Chakkaravarthi
V. Manivannan
Department of Physics
AMET University
Kanathur
Chennai 603 112
India
Department of Organic Chemistry
University of Madras
Guindy Campus
Chennai 600 025
India
Department of Organic Chemistry
University of Madras
Guindy Campus
Chennai 600 025
India
Department of Physics
CPCL Polytechnic College
Chennai 600 068
India
Department of Research and Development
PRIST University
Vallam
Thanjavur 613 403
Tamil Nadu
India
Diethyl 3,4-bis-(acetoxymethyl)thieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
?
C18 H20 O8 S2
C18 H20 O8 S2
C18 H20 O8 S2
428.46
?
triclinic
P -1
-P 1
x, y, z
-x, -y, -z
9.3214(5)
10.2416(6)
10.6622(6)
84.952(3)
82.814(4)
75.432(3)
975.72(9)
2
5319
2.66
31.01
295(2)
needle
colourless
0.29
0.14
0.12
1.458
?
not measured
448
0.316
multi-scan
(SADABS; Sheldrick, 1996)
0.9138
0.9630
295(2)
MoK\a
0.71073
fine-focus sealed tube
graphite
Bruker Kappa APEX2 CCD
\w and \f
0
25739
0.0248
0.0275
1.93
31.96
31.96
0.992
0.992
-13
13
-15
13
-15
15
?
0
0
?
6686
4444
I>2\s(I)
Fsqd
full
0.0893
0.0572
0.1602
0.1883
1.041
1.042
6686
279
4
constr
calc
calc w = 1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3
geom
direct
difmap
0.000
0.000
0.819
-0.591
none
?
C
H
O
S
C
H
O
S
0.0033
0.0000
0.0106
0.1246
0.0016
0.0000
0.0060
0.1234
International Tables Vol C Tables 4.2.6.8 and 6.1.1.4
International Tables Vol C Tables 4.2.6.8 and 6.1.1.4
International Tables Vol C Tables 4.2.6.8 and 6.1.1.4
International Tables Vol C Tables 4.2.6.8 and 6.1.1.4
APEX2 (Bruker, 2004)
SAINT (Bruker, 2004)
SAINT (Bruker, 2004)
SHELXS97 (Sheldrick, 2008)
SHELXL97 (Sheldrick, 2008)
PLATON (Spek, 2009)
SHELXL97 (Sheldrick, 2008)
S
S
O
O
O
O
O
O
O
O
C
C
C
C
C
C
C
C
H
H
H
H
C
H
H
H
C
H
H
H
C
H
H
C
C
H
H
H
C
H
H
C
C
H
H
H
C
C
H
H
H
H
C
H
H
H
C
H
H
H
S1
S2
O1
O2
O3
O4
O5
O6
O7
O8
C1
C2
C3
C4
C5
C6
C7
C8
H8A
H8B
H8C
H8D
C9
H9A
H9B
H9C
C9A
H9A1
H9A2
H9A3
C10
H10A
H10B
C11
C12
H12A
H12B
H12C
C13
H13A
H13B
C14
C15
H15A
H15B
H15C
C16
C17
H17A
H17B
H17C
H17D
C18
H18A
H18B
H18C
C18A
H18D
H18E
H18F
0.02951(5)
-0.08189(5)
0.1876(2)
0.4020(2)
0.51977(16)
0.70351(19)
0.40617(17)
0.5449(3)
-0.1209(3)
0.1045(3)
0.2123(2)
0.2772(2)
0.1771(2)
0.1817(2)
0.0511(3)
0.0398(2)
0.2789(3)
0.2451(5)
0.3523
0.2009
0.2708
0.3340
0.208(3)
0.1181
0.2880
0.1924
0.1272(9)
0.1651
0.0413
0.0998
0.4373(2)
0.4724
0.4480
0.6524(2)
0.7265(3)
0.7131
0.6830
0.8310
0.3113(3)
0.3653
0.2769
0.5192(2)
0.6043(3)
0.7092
0.5792
0.5796
0.0166(4)
-0.1557(5)
-0.1449
-0.0876
-0.0621
-0.2071
-0.3127(7)
-0.3228
-0.3796
-0.3361
-0.238(2)
-0.2882
-0.1680
-0.3090
0.21624(6)
0.30619(5)
0.1299(2)
0.1825(3)
0.15799(15)
0.25297(19)
0.27623(16)
0.4048(2)
0.3926(2)
0.4242(3)
0.2247(2)
0.2731(2)
0.30467(19)
0.3531(2)
0.3560(2)
0.2773(2)
0.1791(3)
0.0815(5)
0.0700
0.1469
0.1540
0.0087
-0.0509(13)
-0.0543
-0.1235
-0.0595
0.0290(14)
-0.0102
0.1020
-0.0385
0.2825(2)
0.2915
0.3596
0.1574(2)
0.0225(3)
-0.0469
0.0110
0.0164
0.3958(2)
0.4326
0.4644
0.2971(2)
0.1712(3)
0.1640
0.0946
0.1736
0.3957(3)
0.4318(5)
0.5229
0.3714
0.4205
0.5267
0.4253(12)
0.3352
0.4871
0.4495
0.3432(15)
0.3907
0.2625
0.3197
0.28483(5)
0.55975(5)
0.05271(17)
0.0622(2)
0.36366(18)
0.3848(2)
0.65075(16)
0.7014(3)
0.80902(18)
0.8232(2)
0.2352(2)
0.3227(2)
0.4351(2)
0.5561(2)
0.6319(2)
0.42631(19)
0.1093(2)
-0.0725(3)
-0.0854
-0.1369
-0.1285
-0.0667
-0.0829(17)
-0.0286
-0.0579
-0.1689
-0.1206(8)
-0.2003
-0.1316
-0.0606
0.3058(3)
0.2167
0.3472
0.3979(2)
0.4536(3)
0.4044
0.5391
0.4532
0.5957(3)
0.5231
0.6572
0.7048(2)
0.7674(3)
0.7472
0.7381
0.8575
0.7634(2)
0.9381(3)
0.9429
0.9916
0.9736
0.9393
0.9829(7)
0.9769
0.9311
1.0693
1.0223(10)
1.0951
1.0491
0.9766
0.04706(15)
0.04537(15)
0.0747(5)
0.0920(7)
0.0544(4)
0.0719(5)
0.0533(4)
0.0978(8)
0.0821(6)
0.1029(9)
0.0483(5)
0.0463(4)
0.0424(4)
0.0469(5)
0.0483(5)
0.0406(4)
0.0592(6)
0.0994(12)
0.119
0.119
0.119
0.119
0.148(7)
0.223
0.223
0.223
0.112(4)
0.168
0.168
0.168
0.0538(5)
0.065
0.065
0.0457(4)
0.0755(8)
0.113
0.113
0.113
0.0562(6)
0.067
0.067
0.0508(5)
0.0684(7)
0.103
0.103
0.103
0.0638(6)
0.1211(17)
0.145
0.145
0.145
0.145
0.097(3)
0.146
0.146
0.146
0.107(5)
0.161
0.161
0.161
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uani
Uiso
Uiso
Uiso
Uiso
Uani
Uiso
Uiso
Uiso
Uani
Uiso
Uiso
Uiso
Uani
Uiso
Uiso
Uani
Uani
Uiso
Uiso
Uiso
Uani
Uiso
Uiso
Uani
Uani
Uiso
Uiso
Uiso
Uani
Uani
Uiso
Uiso
Uiso
Uiso
Uani
Uiso
Uiso
Uiso
Uani
Uiso
Uiso
Uiso
d
d
d
d
d
d
d
d
d
d
d
d
d
d
d
d
d
d
calc
calc
d
d
d
calc
calc
calc
d
calc
calc
calc
d
calc
calc
d
d
calc
calc
calc
d
calc
calc
d
d
calc
calc
calc
d
d
calc
calc
d
d
d
calc
calc
calc
d
calc
calc
calc
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
D
PR
PR
PR
PR
PD
PR
PR
PR
PD
PR
PR
PR
.
R
R
.
.
R
R
R
.
R
R
.
.
R
R
R
.
D
PR
PR
PR
PR
PD
PR
PR
PR
PD
PR
PR
PR
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0.368(18)
0.368(18)
0.632(18)
0.632(18)
0.368(18)
0.368(18)
0.368(18)
0.368(18)
0.632(18)
0.632(18)
0.632(18)
0.632(18)
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0.368(18)
0.368(18)
0.632(18)
0.632(18)
0.623(17)
0.623(17)
0.623(17)
0.623(17)
0.377(17)
0.377(17)
0.377(17)
0.377(17)
.
.
A
.
.
.
.
.
B
.
.
.
.
.
.
.
.
.
A
A
A
A
A
A
A
A
A
A
A
A
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
A
A
A
A
B
B
B
B
B
B
B
B
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
1
1
2
2
1
1
1
1
2
2
2
2
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
1
1
2
2
1
1
1
1
2
2
2
2
S1
S2
O1
O2
O3
O4
O5
O6
O7
O8
C1
C2
C3
C4
C5
C6
C7
C8
C9
C9A
C10
C11
C12
C13
C14
C15
C16
C17
C18
C18A
0.0368(2)
0.0411(2)
0.0760(12)
0.0605(12)
0.0380(7)
0.0470(9)
0.0529(8)
0.0878(15)
0.1042(16)
0.129(2)
0.0373(9)
0.0342(8)
0.0367(8)
0.0493(10)
0.0560(11)
0.0351(8)
0.0542(12)
0.118(3)
0.175(18)
0.131(7)
0.0348(9)
0.0328(8)
0.0527(13)
0.0596(12)
0.0434(10)
0.0544(13)
0.0896(19)
0.176(5)
0.103(5)
0.135(12)
0.0638(3)
0.0553(3)
0.1018(15)
0.1266(19)
0.0491(8)
0.0678(11)
0.0509(8)
0.0713(13)
0.1005(15)
0.140(2)
0.0561(12)
0.0440(10)
0.0394(9)
0.0414(10)
0.0487(11)
0.0462(10)
0.0617(14)
0.129(3)
0.139(13)
0.137(8)
0.0542(12)
0.0577(12)
0.0770(18)
0.0508(12)
0.0628(13)
0.0790(17)
0.0617(14)
0.139(4)
0.136(8)
0.115(10)
0.0455(3)
0.0445(3)
0.0518(10)
0.0884(15)
0.0796(11)
0.1098(16)
0.0645(10)
0.158(2)
0.0523(10)
0.0676(13)
0.0520(11)
0.0619(13)
0.0552(11)
0.0585(12)
0.0474(11)
0.0440(10)
0.0585(14)
0.0556(17)
0.103(11)
0.078(5)
0.0741(15)
0.0477(11)
0.091(2)
0.0706(15)
0.0514(12)
0.0714(17)
0.0500(13)
0.064(2)
0.059(4)
0.071(6)
-0.0180(2)
-0.0177(2)
-0.0349(11)
-0.0303(12)
-0.0164(6)
-0.0236(8)
-0.0197(7)
-0.0391(11)
-0.0420(13)
-0.0686(18)
-0.0139(8)
-0.0129(7)
-0.0144(7)
-0.0200(8)
-0.0197(9)
-0.0136(7)
-0.0143(11)
-0.046(3)
0.008(13)
-0.048(6)
-0.0175(8)
-0.0132(8)
-0.0086(12)
-0.0270(10)
-0.0186(9)
-0.0135(12)
-0.0309(13)
-0.071(3)
-0.038(5)
-0.025(9)
-0.00627(18)
-0.00618(19)
0.0117(9)
0.0247(11)
-0.0142(7)
-0.0231(9)
-0.0264(7)
-0.0728(16)
0.0034(10)
-0.0257(13)
-0.0019(8)
-0.0082(8)
-0.0140(8)
-0.0232(9)
-0.0174(9)
-0.0092(7)
0.0064(10)
0.0230(18)
0.002(11)
0.011(4)
-0.0085(9)
-0.0030(7)
-0.0177(13)
-0.0316(11)
-0.0118(8)
-0.0198(12)
-0.0161(12)
0.028(2)
0.005(3)
-0.014(7)
-0.0101(2)
-0.0085(2)
-0.0219(10)
-0.0275(14)
0.0062(7)
-0.0044(10)
0.0003(7)
0.0083(14)
-0.0294(10)
-0.0312(14)
-0.0022(9)
0.0040(9)
0.0029(8)
0.0021(8)
-0.0040(8)
-0.0034(8)
-0.0038(11)
-0.0279(19)
-0.009(10)
-0.048(5)
0.0105(10)
-0.0046(9)
0.0174(15)
0.0037(10)
-0.0057(10)
0.0090(13)
-0.0082(11)
-0.050(2)
-0.033(4)
-0.018(6)
S1
S1
S2
S2
O1
O1
O2
O3
O3
O4
O5
O5
O6
O7
O7
O8
C1
C1
C2
C2
C3
C3
C4
C4
C5
C8
C8
C8
C8
C8
C8
C9
C9
C9
C9A
C9A
C9A
C10
C10
C11
C12
C12
C12
C13
C13
C14
C15
C15
C15
C17
C17
C17
C17
C17
C17
C18
C18
C18
C18A
C18A
C18A
C6
C1
C6
C5
C7
C8
C7
C11
C10
C11
C14
C13
C14
C16
C17
C16
C2
C7
C3
C10
C6
C4
C5
C13
C16
C9A
C9
H8A
H8B
H8C
H8D
H9A
H9B
H9C
H9A1
H9A2
H9A3
H10A
H10B
C12
H12A
H12B
H12C
H13A
H13B
C15
H15A
H15B
H15C
C18
C18A
H17A
H17B
H17C
H17D
H18A
H18B
H18C
H18D
H18E
H18F
.
.
.
.
.
.
.
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.
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.
.
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.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
1.705(2)
1.741(2)
1.703(2)
1.736(2)
1.319(3)
1.455(3)
1.200(3)
1.331(2)
1.443(3)
1.183(3)
1.332(2)
1.444(3)
1.182(3)
1.320(4)
1.443(4)
1.203(3)
1.362(3)
1.471(3)
1.431(3)
1.507(3)
1.393(2)
1.431(3)
1.369(3)
1.503(3)
1.469(3)
1.4988(10)
1.4994(10)
0.9700
0.9700
0.9700
0.9700
0.9600
0.9600
0.9600
0.9600
0.9600
0.9600
0.9700
0.9700
1.489(3)
0.9600
0.9600
0.9600
0.9700
0.9700
1.485(3)
0.9600
0.9600
0.9600
1.4972(10)
1.4987(10)
0.9700
0.9700
0.9700
0.9700
0.9600
0.9600
0.9600
0.9600
0.9600
0.9600
?
?
?
?
?
?
?
?
?
?
?
?
?
?
?
?
?
?
?
?
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?
?
?
?
?
?
?
?
C6
C6
C7
C11
C14
C16
C2
C2
C7
C1
C1
C3
C6
C6
C4
C5
C5
C3
C4
C4
C16
C3
C3
S2
O2
O2
O1
O1
O1
O1
C9A
C9
O1
C9A
C9
H8A
O1
C9A
C9
H8A
O1
C9A
C9
H8B
H8C
C8
H8D
C8
H8D
C8
H8D
C8
C8
H9A1
C8
H9A1
H9A2
O3
O3
C2
O3
C2
H10A
O4
O4
O3
C11
C11
H12A
C11
H12A
H12B
O5
O5
C4
O5
C4
H13A
O6
O6
O5
C14
C14
H15A
C14
H15A
H15B
O8
O8
O7
O7
O7
O7
C18
C18A
O7
C18
C18A
H17A
O7
C18
C18A
H17A
O7
C18
C18A
H17B
H17C
C17
C17
C17
C17
C17
H18D
C17
H18D
H18E
S1
S2
O1
O3
O5
O7
C1
C1
C1
C2
C2
C2
C3
C3
C3
C4
C4
C4
C5
C5
C5
C6
C6
C6
C7
C7
C7
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C8
C9
C9
C9
C9
C9
C9
C9A
C9A
C9A
C9A
C9A
C9A
C10
C10
C10
C10
C10
C10
C11
C11
C11
C12
C12
C12
C12
C12
C12
C13
C13
C13
C13
C13
C13
C14
C14
C14
C15
C15
C15
C15
C15
C15
C16
C16
C16
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C17
C18
C18
C18
C18A
C18A
C18A
C18A
C18A
C18A
C1
C5
C8
C10
C13
C17
C7
S1
S1
C3
C10
C10
C4
C2
C2
C3
C13
C13
C16
S2
S2
S2
S1
S1
O1
C1
C1
C9A
C9
H8A
H8A
H8A
H8B
H8B
H8B
H8B
H8C
H8C
H8C
H8C
H8D
H8D
H8D
H8D
H8D
H9A
H9A
H9B
H9B
H9C
H9C
H9A1
H9A2
H9A2
H9A3
H9A3
H9A3
C2
H10A
H10A
H10B
H10B
H10B
O3
C12
C12
H12A
H12B
H12B
H12C
H12C
H12C
C4
H13A
H13A
H13B
H13B
H13B
O5
C15
C15
H15A
H15B
H15B
H15C
H15C
H15C
O7
C5
C5
C18
C18A
H17A
H17A
H17A
H17B
H17B
H17B
H17B
H17C
H17C
H17C
H17C
H17D
H17D
H17D
H17D
H17D
H18A
H18B
H18C
H18D
H18E
H18E
H18F
H18F
H18F
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90.24(10)
89.62(10)
115.4(2)
117.10(16)
115.27(17)
112.2(3)
127.8(2)
113.60(17)
118.60(17)
111.29(17)
123.9(2)
124.7(2)
111.15(19)
111.75(18)
137.07(18)
110.97(17)
124.0(2)
125.0(2)
126.5(2)
114.14(16)
119.35(19)
114.09(15)
113.12(15)
132.76(11)
122.8(3)
125.5(3)
111.7(2)
107.7(3)
108.9(7)
109.9
139.2
109.9
109.9
72.5
109.9
108.3
110.2
111.5
138.2
69.4
109.8
109.2
70.6
137.3
108.5
109.5
131.3
109.5
72.5
109.5
115.5
109.5
109.5
109.5
109.5
109.5
109.5
105.38(16)
110.7
110.7
110.7
110.7
108.8
123.4(2)
125.0(2)
111.5(2)
109.5
109.5
109.5
109.5
109.5
109.5
106.55(16)
110.4
110.4
110.4
110.4
108.6
122.2(2)
125.9(2)
111.9(2)
109.5
109.5
109.5
109.5
109.5
109.5
124.1(3)
124.0(3)
111.9(2)
108.9(3)
113.7(5)
109.9
109.9
133.7
109.9
109.9
70.5
108.3
107.6
138.3
105.0
75.1
109.6
78.0
112.7
134.0
107.8
109.5
109.5
109.5
109.5
109.5
109.5
109.5
109.5
109.5
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C6
C6
C7
S1
C7
S1
C1
C10
C1
C10
C6
C2
C6
C2
C3
C13
C3
C13
C6
C6
C4
C2
C4
C2
C5
C5
C1
C1
C8
C8
C2
S1
C2
S1
C7
C7
C11
C1
C3
C10
C10
C14
C5
C3
C13
C13
C17
C17
C4
S2
C4
S2
C16
C16
S1
S1
C1
C1
C1
C1
C2
C2
C2
C2
C3
C3
C3
C3
C4
C4
C4
C4
S2
S2
C3
C3
C3
C3
S2
S2
S1
S1
O1
O1
C1
C1
C1
C1
O1
O1
O3
C2
C2
O3
O3
O5
C4
C4
O5
O5
O7
O7
C5
C5
C5
C5
O7
O7
C1
C1
C2
C2
C2
C2
C3
C3
C3
C3
C4
C4
C4
C4
C5
C5
C5
C5
C5
C5
C6
C6
C6
C6
C6
C6
C6
C6
C7
C7
C7
C7
C7
C7
C8
C8
C10
C10
C10
C11
C11
C13
C13
C13
C14
C14
C16
C16
C16
C16
C16
C16
C17
C17
C2
C7
C3
C3
C10
C10
C6
C6
C4
C4
C5
C5
C13
C13
C16
C16
S2
S2
C4
C16
S2
S2
S1
S1
C3
S1
C3
S2
O2
C1
O2
O2
O1
O1
C9A
C9
C2
O3
O3
O4
C12
C4
O5
O5
O6
C15
O8
C5
O8
O8
O7
O7
C18
C18A
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-0.51(18)
178.72(19)
-178.9(2)
0.2(2)
-2.9(4)
176.25(16)
0.2(3)
-175.73(18)
177.8(2)
1.9(4)
1.7(2)
-175.9(2)
-178.15(18)
4.3(4)
178.0(2)
-2.2(4)
-1.9(2)
177.97(16)
1.19(17)
-178.7(2)
-0.8(2)
177.42(14)
-178.87(14)
-0.6(2)
-0.18(16)
177.39(17)
0.64(16)
-176.94(17)
-1.0(5)
-179.6(3)
-2.8(4)
178.1(2)
175.8(2)
-3.3(3)
179.6(6)
136.4(11)
-159.1(2)
-92.8(3)
82.6(3)
1.0(3)
-178.8(2)
-172.7(2)
91.0(3)
-89.2(3)
-4.2(4)
175.7(2)
2.0(5)
-179.9(3)
-4.2(4)
175.6(2)
177.6(2)
-2.5(3)
-179.8(6)
-136.2(10)
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C10
C13
C17
C10
C15
H10A
H13B
H17C
H10B
H15C
O2
O8
O8
O6
O2
.
.
.
2_666
1_556
0.97
0.97
0.97
0.97
0.96
2.31
2.32
2.09
2.44
2.56
2.959(4)
2.891(4)
2.563(5)
3.243(3)
3.453(4)
123
117
108
140
154
Y
Y
Y
Y
Y