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1,3-DIHYDRO-ISOINDOLE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER |
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ID: CHH14015 CAS:221352-46-1 Supplier:ChemiK Co.,Ltd. SMILES:C1(N(Cc2ccccc12)C(=O)OC(C)(C)C)C(=O)O FORMULA: C14H17NO4
MASS: 263.2891
EXACT MASS: 263.1157580
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 0.8938 0.0000
C 3 1.4462 0.8938 0.0000
C 4 1.4462 1.4461 0.8937 0.0000
C 5 2.2917 2.3278 1.6330 0.8938 0.0000
C 6 2.6683 2.9574 2.4140 1.5481 0.8938 0.0000
C 7 2.4140 2.9574 2.6683 1.7876 1.5481 0.8938
C 8 1.6330 2.3278 2.2917 1.5480 1.7875 1.5480
C 9 0.8937 1.4461 1.4462 0.8938 1.5481 1.7876
C 10 0.8937 1.5927 2.3127 2.3127 3.1139 3.3514
O 11 1.5240 2.3745 2.9496 2.6976 3.3483 3.3472
O 12 1.5480 1.8667 2.7356 2.9778 3.8386 4.1782
C 13 1.5926 0.8937 1.5926 2.3126 3.1716 3.8432
O 14 2.3923 1.5480 1.8666 2.7355 3.4921 4.2765
O 15 1.8666 1.5480 2.3923 2.9777 3.8680 4.4353
C 16 2.7602 2.3647 3.1396 3.8106 4.6903 5.3003
C 17 2.9169 2.7882 3.6513 4.1835 5.0774 5.5745
C 18 3.6538 3.2224 3.9482 4.6660 5.5348 6.1734
C 19 2.8855 2.2376 2.8249 3.6245 4.4516 5.1682
C 7 C 8 C 9 C 10 O 11 O 12
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C 7 0.0000
C 8 0.8937 0.0000
C 9 1.5481 0.8938 0.0000
C 10 2.9017 2.0180 1.5926 0.0000
O 11 2.6948 1.8243 1.8262 0.8936 0.0000
O 12 3.7833 2.9063 2.3923 0.8938 1.5709 0.0000
C 13 3.8432 3.1716 2.3126 1.9444 2.8305 1.7793
O 14 4.4353 3.8680 2.9777 2.8348 3.7162 2.6320
O 15 4.2765 3.4921 2.7355 1.7793 2.6427 1.2174
C 16 5.1682 4.3854 3.6245 2.6090 3.4284 1.8868
C 17 5.3003 4.4516 3.8106 2.4854 3.1615 1.6119
C 18 6.0603 5.2789 4.5153 3.4705 4.2569 2.6898
C 19 5.1888 4.4994 3.6539 3.0056 3.8872 2.4737
C 13 O 14 O 15 C 16 C 17 C 18
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C 13 0.0000
O 14 0.8938 0.0000
O 15 0.8938 1.5480 0.0000
C 16 1.5481 1.7875 0.8938 0.0000
C 17 2.1399 2.6002 1.2640 0.8938 0.0000
C 18 2.3647 2.3646 1.7875 0.8937 1.2640 0.0000
C 19 1.3460 1.1077 1.2640 0.8937 1.7875 1.2639
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.2045043699
N 2 -0.2295777953
C 3 0.1240167164
C 4 -0.0040834574
C 5 -0.0028575177
C 6 -0.0002872286
C 7 -0.0002752195
C 8 -0.0023874048
C 9 0.0043888084
C 10 0.3867962520
O 11 -0.2434302962
O 12 -0.2434302962
C 13 0.4055090935
O 14 -0.2261696717
O 15 -0.4417711103
C 16 0.1378301980
C 17 0.0437415199
C 18 0.0437415199
C 19 0.0437415199
BOND ANGLES
9 1 2 Car C3 Nam 107.996
1 2 3 C3 Nam C3 108.007
1 2 13 C3 Nam C2 125.997
10 1 2 Cac C3 Nam 126.008
1 2 3 C3 Nam C3 108.007
1 2 13 C3 Nam C2 125.997
13 2 3 C2 Nam C3 125.997
2 3 4 Nam C3 Car 107.996
9 4 5 Car Car Car 119.999
4 5 6 Car Car Car 120.000
2 1 9 Nam C3 Car 107.996
10 1 9 Cac C3 Car 125.996
5 4 9 Car Car Car 119.999
12 10 11 O.co2 Cac O.co2 123.002
11 10 12 O.co2 Cac O.co2 123.002
2 1 10 Nam C3 Cac 126.008
1 10 11 C3 Cac O.co2 117.005
1 10 12 C3 Cac O.co2 119.993
9 1 10 Car C3 Cac 125.996
1 10 11 C3 Cac O.co2 117.005
1 10 12 C3 Cac O.co2 119.993
15 13 14 O3 C2 O2 119.997
14 13 15 O2 C2 O3 119.997
13 15 16 C2 O3 C3 120.002
3 2 13 C3 Nam C2 125.997
2 13 14 Nam C2 O2 120.002
2 13 15 Nam C2 O3 120.002
19 16 17 C3 C3 C3 179.974
18 16 17 C3 C3 C3 90.000
17 16 19 C3 C3 C3 179.974
18 16 19 C3 C3 C3 90.000
17 16 18 C3 C3 C3 90.000
19 16 18 C3 C3 C3 90.000
TORSION ANGLES
9 1 2 3 0.026
9 1 2 13 179.974
10 1 2 3 179.974
10 1 2 13 0.026
1 2 3 4 0.026
13 2 3 4 179.974
2 3 4 5 179.974
2 3 4 9 0.026
3 4 5 6 179.974
9 4 5 6 0.026
4 5 6 7 0.026
5 6 7 8 0.026
6 7 8 9 0.026
7 8 9 1 179.974
7 8 9 4 0.026
2 1 9 8 179.974
2 1 9 4 0.026
10 1 9 8 0.026
10 1 9 4 179.974
3 4 9 8 179.974
3 4 9 1 0.026
5 4 9 8 0.026
5 4 9 1 179.974
2 1 10 11 179.974
2 1 10 12 0.026
9 1 10 11 0.026
9 1 10 12 179.974
14 13 15 16 0.026
2 13 15 16 179.974
1 2 13 14 179.974
1 2 13 15 0.026
3 2 13 14 0.026
3 2 13 15 179.974
13 15 16 17 179.974
13 15 16 19 0.026
13 15 16 18 180.000
CHIRAL ATOMS
C 1 is chiral: counterclockwise
N 2 is chiral: counterclockwise
C 16 is chiral: counterclockwise
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