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cis-1,2,3,6-Tetrahydrophthalic anhydride |
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ID: API-42916 CAS:935-79-5 Supplier:APIchem SMILES:O1C(=O)[C@@H]2[C@@H](CC=CC2)C1=O ChemMol.com FORMULA: C8H8O3
MASS: 152.1473
EXACT MASS: 152.0473441
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7763 0.0000
O 3 1.7763 3.5104 0.0000
C 4 1.6095 1.7763 2.5818 0.0000
C 5 1.6095 2.5818 1.7763 1.0000 0.0000
C 6 2.5962 2.2532 3.4782 1.0000 1.7320 0.0000
C 7 2.5962 3.4782 2.2532 1.7320 1.0000 2.0000
C 8 0.9940 1.0000 2.5787 0.9941 1.6117 1.8228
C 9 0.9940 2.5787 1.0000 1.6117 0.9941 2.5576
C 10 3.3000 3.7443 3.2418 2.0000 1.7320 1.7320
C 11 3.3000 3.2418 3.7443 1.7320 2.0000 1.0000
H 12 1.9705 1.2368 3.3127 0.8500 1.8474 1.0164
H 13 1.9705 3.3127 1.2368 1.8474 0.8500 2.5326
H 14 2.4829 1.7469 3.6616 1.0812 2.0296 0.6201
H 15 3.1598 2.5369 4.0978 1.5967 2.3451 0.6200
H 16 3.1598 4.0978 2.5369 2.3451 1.5967 2.5069
H 17 2.4829 3.6616 1.7469 2.0296 1.0812 2.5069
H 18 3.8842 3.6503 4.3602 2.2900 2.6199 1.4157
H 19 3.8842 4.3602 3.6503 2.6199 2.2900 2.2900
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 2.5576 0.0000
C 9 1.8228 1.6094 0.0000
C 10 1.0000 2.9792 2.6956 0.0000
C 11 1.7320 2.6956 2.9792 1.0000 0.0000
H 12 2.5326 1.0126 2.3142 2.5932 2.0085 0.0000
H 13 1.0164 2.3142 1.0126 2.0085 2.5932 2.6904
H 14 2.5069 1.5646 2.6825 2.3452 1.5968 0.5723
H 15 2.5069 2.3102 3.1756 2.0296 1.0813 1.3607
H 16 0.6200 3.1756 2.3102 1.0813 2.0296 3.1286
H 17 0.6201 2.6825 1.5646 1.5968 2.3452 2.8748
H 18 2.2900 3.2152 3.5979 1.4158 0.6200 2.4189
H 19 1.4157 3.5979 3.2152 0.6200 1.4158 3.1952
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8748 0.0000
H 15 3.1286 0.7971 0.0000
H 16 1.3607 3.0558 2.9500 0.0000
H 17 0.5723 2.9500 3.0558 0.7971 0.0000
H 18 3.1952 1.9203 1.2046 2.4960 2.9097 0.0000
H 19 2.4189 2.9097 2.4960 1.2046 1.9203 1.6200
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.3928545024
O 2 -0.2499985975
O 3 -0.2499985975
C 4 0.0734518711
C 5 0.0734518711
C 6 -0.0210194166
C 7 -0.0210194166
C 8 0.3186395671
C 9 0.3186395671
C 10 -0.0871114514
C 11 -0.0871114514
H 12 0.0424687883
H 13 0.0424687883
H 14 0.0315397074
H 15 0.0315397074
H 16 0.0315397074
H 17 0.0315397074
H 18 0.0569170755
H 19 0.0569170755
BOND ANGLES
9 1 8 C2 O3 C2 108.098
8 1 9 C2 O3 C2 108.098
6 4 5 C3 C3 C3 120.001
4 5 7 C3 C3 C3 120.001
4 5 9 C3 C3 C2 107.848
4 5 13 C3 C3 HC 173.922
8 4 5 C2 C3 C3 107.848
4 5 7 C3 C3 C3 120.001
4 5 9 C3 C3 C2 107.848
4 5 13 C3 C3 HC 173.922
12 4 5 HC C3 C3 173.922
4 5 7 C3 C3 C3 120.001
4 5 9 C3 C3 C2 107.848
4 5 13 C3 C3 HC 173.922
5 4 6 C3 C3 C3 120.001
4 6 11 C3 C3 C2 119.999
4 6 14 C3 C3 HC 79.999
4 6 15 C3 C3 HC 159.996
8 4 6 C2 C3 C3 132.151
4 6 11 C3 C3 C2 119.999
4 6 14 C3 C3 HC 79.999
4 6 15 C3 C3 HC 159.996
12 4 6 HC C3 C3 66.077
4 6 11 C3 C3 C2 119.999
4 6 14 C3 C3 HC 79.999
4 6 15 C3 C3 HC 159.996
5 4 8 C3 C3 C2 107.848
6 4 8 C3 C3 C2 132.151
12 4 8 HC C3 C2 66.074
5 4 12 C3 C3 HC 173.922
6 4 12 C3 C3 HC 66.077
8 4 12 C2 C3 HC 66.074
9 5 7 C2 C3 C3 132.151
5 7 10 C3 C3 C2 119.999
5 7 16 C3 C3 HC 159.996
5 7 17 C3 C3 HC 79.999
13 5 7 HC C3 C3 66.077
5 7 10 C3 C3 C2 119.999
5 7 16 C3 C3 HC 159.996
5 7 17 C3 C3 HC 79.999
7 5 9 C3 C3 C2 132.151
13 5 9 HC C3 C2 66.074
7 5 13 C3 C3 HC 66.077
9 5 13 C2 C3 HC 66.074
14 6 11 HC C3 C2 160.003
6 11 18 C3 C2 HC 119.998
15 6 11 HC C3 C2 80.006
6 11 18 C3 C2 HC 119.998
11 6 14 C2 C3 HC 160.003
15 6 14 HC C3 HC 79.997
11 6 15 C2 C3 HC 80.006
14 6 15 HC C3 HC 79.997
16 7 10 HC C3 C2 80.006
7 10 11 C3 C2 C2 120.001
7 10 19 C3 C2 HC 119.998
17 7 10 HC C3 C2 160.003
7 10 11 C3 C2 C2 120.001
7 10 19 C3 C2 HC 119.998
10 7 16 C2 C3 HC 80.006
17 7 16 HC C3 HC 79.997
10 7 17 C2 C3 HC 160.003
16 7 17 HC C3 HC 79.997
19 10 11 HC C2 C2 120.002
10 11 18 C2 C2 HC 120.002
11 10 19 C2 C2 HC 120.002
TORSION ANGLES
9 1 8 2 179.974
9 1 8 4 0.026
8 1 9 3 179.974
8 1 9 5 0.026
6 4 5 7 0.026
6 4 5 9 179.974
6 4 5 13 179.974
8 4 5 7 179.974
8 4 5 9 0.026
8 4 5 13 0.026
12 4 5 7 179.974
12 4 5 9 0.026
12 4 5 13 0.026
5 4 6 11 0.026
5 4 6 14 179.974
5 4 6 15 179.974
8 4 6 11 179.974
8 4 6 14 0.026
8 4 6 15 0.026
12 4 6 11 179.974
12 4 6 14 0.026
12 4 6 15 0.026
5 4 8 1 0.026
5 4 8 2 179.974
6 4 8 1 179.974
6 4 8 2 0.026
12 4 8 1 179.974
12 4 8 2 0.026
4 5 7 10 0.026
4 5 7 16 179.974
4 5 7 17 179.974
9 5 7 10 179.974
9 5 7 16 0.026
9 5 7 17 0.026
13 5 7 10 179.974
13 5 7 16 0.026
13 5 7 17 0.026
4 5 9 1 0.026
4 5 9 3 179.974
7 5 9 1 179.974
7 5 9 3 0.026
13 5 9 1 179.974
13 5 9 3 0.026
4 6 11 10 0.026
4 6 11 18 179.974
14 6 11 10 179.974
14 6 11 18 0.026
15 6 11 10 179.974
15 6 11 18 0.026
5 7 10 11 0.026
5 7 10 19 179.974
16 7 10 11 179.974
16 7 10 19 0.026
17 7 10 11 179.974
17 7 10 19 0.026
7 10 11 6 0.026
7 10 11 18 179.974
19 10 11 6 179.974
19 10 11 18 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: clockwise
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