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ethyl 2,4-dioxo-6-phenylcyclohexanecarboxylate |
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ID: BBC/443 CAS:56540-06-8 Supplier:Aronis SMILES:C1(C(=O)CC(=O)CC1c1ccccc1)C(=O)OCC FORMULA: C15H16O4
MASS: 260.2851
EXACT MASS: 260.1048590
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3231 0.0000
C 3 1.3158 2.2917 0.0000
C 4 1.3375 2.2999 2.2957 0.0000
C 5 2.2890 1.3250 2.6472 3.5104 0.0000
C 6 2.6584 2.3107 2.3066 3.9959 1.3356 0.0000
C 7 2.2849 2.6472 1.3250 3.5077 2.2917 1.3285
O 8 2.3001 1.3313 3.5065 2.6523 2.3034 3.5278
C 9 2.3001 3.5146 1.3385 2.6523 3.9857 3.5278
O 10 2.3071 3.5121 2.6542 1.3272 4.5961 4.7982
O 11 3.9917 3.5301 3.5274 5.3292 2.3179 1.3333
O 12 2.3112 2.6542 3.5121 1.3344 3.9792 4.8002
C 13 2.6534 3.9765 2.2999 2.2917 4.7797 4.6064
C 14 3.5115 4.6000 2.3083 3.9836 4.7870 3.9899
C 15 3.5288 3.9875 4.6033 2.3076 5.3125 6.1026
C 16 4.6105 4.7901 5.7851 3.5152 6.0847 7.0405
C 17 4.6000 5.7890 3.5228 4.7859 6.0865 5.3212
C 18 3.9833 5.3063 3.5188 3.5031 6.0810 5.7995
C 19 4.7916 6.0865 3.9929 4.6000 6.6400 6.0959
C 7 O 8 C 9 O 10 O 11 O 12
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C 7 0.0000
O 8 3.9785 0.0000
C 9 2.3076 4.6000 0.0000
O 10 3.9792 3.9795 2.2927 0.0000
O 11 2.3138 4.6213 4.6213 6.1011 0.0000
O 12 4.5961 2.2885 3.9867 2.3083 6.1026 0.0000
C 13 3.5104 4.7779 1.3209 1.3200 5.8011 3.5130
C 14 2.6616 5.7890 1.3313 3.5121 4.8001 5.3180
C 15 5.7890 3.5077 4.7917 2.6657 7.4160 1.3333
C 16 6.8954 3.9792 6.0823 3.9857 8.3120 2.2993
C 17 3.9929 6.9000 2.3000 3.9795 6.1013 6.0903
C 18 4.6048 6.0747 2.2973 2.2875 6.9186 4.5958
C 19 4.7945 7.0261 2.6544 3.5123 7.0430 5.7958
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.3040 0.0000
C 15 3.9857 6.0940 0.0000
C 16 5.3057 7.3949 1.3200 0.0000
C 17 2.6595 1.3313 6.6452 7.9652 0.0000
C 18 1.3298 2.6667 4.7818 6.0706 2.3098 0.0000
C 19 2.3083 2.3034 6.0930 7.3929 1.3250 1.3422
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.1610339046
C 2 0.1686098152
C 3 0.0472962775
C 4 0.3239056720
C 5 0.1293573983
C 6 0.1584088683
C 7 0.0702755498
O 8 -0.2950274484
C 9 -0.0211217594
O 10 -0.2496339555
O 11 -0.2955916262
O 12 -0.4482038709
C 13 -0.0042407119
C 14 -0.0042407119
C 15 0.2085667508
C 16 0.0512703738
C 17 -0.0003222523
C 18 -0.0003222523
C 19 -0.0000200216
BOND ANGLES
5 6 7 C3 C2 C3 118.685
6 7 3 C2 C3 C3 120.749
18 19 17 Car Car Car 119.990
19 17 14 Car Car Car 120.255
7 6 5 C3 C2 C3 118.685
6 5 2 C2 C3 C2 120.566
17 19 18 Car Car Car 119.990
19 18 13 Car Car Car 119.507
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
8 2 1 3 179.974
8 2 1 4 0.026
7 3 1 2 0.026
7 3 1 4 179.974
9 3 1 2 179.974
9 3 1 4 0.026
10 4 1 2 179.974
10 4 1 3 0.026
12 4 1 2 0.026
12 4 1 3 179.974
6 5 2 1 0.026
6 5 2 8 179.974
11 6 7 3 179.974
5 6 7 3 0.026
6 7 3 1 0.026
6 7 3 9 179.974
13 9 3 1 0.026
13 9 3 7 179.974
14 9 3 1 179.974
14 9 3 7 0.026
15 12 4 1 179.974
15 12 4 10 0.026
18 13 9 3 179.974
18 13 9 14 0.026
17 14 9 3 179.974
17 14 9 13 0.026
16 15 12 4 179.974
19 17 14 9 0.026
19 18 13 9 0.026
18 19 17 14 0.026
7 6 5 2 0.026
11 6 5 2 179.974
17 19 18 13 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
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