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5,5'-[1,2-phenylenebis(oxymethylene)]bis(4-chloro-3-methylisoxazole) |
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ID: BBC/523 Supplier:Aronis SMILES:c1(ccccc1OCc1c(c(no1)C)Cl)OCc1c(c(no1)C)Cl FORMULA: C16H14Cl2N2O4
MASS: 369.1994
EXACT MASS: 368.0330623
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8219 0.0000
C 3 1.4216 0.8201 0.0000
C 4 1.6412 1.4218 0.8217 0.0000
C 5 1.4179 1.6416 1.4245 0.8251 0.0000
C 6 0.8175 1.4211 1.6422 1.4233 0.8187 0.0000
O 7 0.8249 1.4256 2.1750 2.4661 2.1713 1.4217
O 8 1.4219 2.1747 2.4671 2.1776 1.4231 0.8250
C 9 2.1753 2.8500 2.9677 2.4712 1.6461 1.4289
C 10 2.8508 3.5880 3.7734 3.2961 2.4711 2.1827
C 11 1.4289 2.1794 2.8504 2.9663 2.4638 1.6450
C 12 2.1827 2.8546 3.5885 3.7722 3.2888 2.4701
C 13 2.8982 3.6235 4.3194 4.4119 3.8341 3.0319
C 14 3.5182 4.1698 4.9195 5.1008 4.5789 3.7645
N 15 3.3473 3.8779 4.6746 4.9841 4.5789 3.7639
O 16 2.5497 3.0543 3.8543 4.1908 3.8343 3.0308
C 17 3.6150 4.3138 4.4075 3.8353 3.0265 2.8931
C 18 4.1610 4.9135 5.0958 4.5797 3.7588 3.5123
N 19 3.8689 4.6681 4.9785 4.5792 3.7581 3.3407
O 20 3.0453 3.8477 4.1850 3.8342 3.0249 2.5429
C 21 4.3126 4.9846 5.7233 5.8678 5.3041 4.5000
Cl 22 3.1550 3.9491 4.5506 4.4934 3.8100 3.0704
C 23 4.9758 5.7173 5.8630 5.3052 4.4944 4.3069
Cl 24 3.9385 4.5427 4.4866 3.8086 3.0625 3.1483
O 7 O 8 C 9 C 10 C 11 C 12
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O 7 0.0000
O 8 1.6405 0.0000
C 9 2.4655 0.8250 0.0000
C 10 2.9648 1.4289 0.8250 0.0000
C 11 0.8250 1.4195 2.1722 2.4635 0.0000
C 12 1.4290 2.1740 2.8473 2.9620 0.8251 0.0000
C 13 2.2078 2.5429 3.0490 2.9346 1.4705 0.8235
C 14 2.7491 3.3405 3.8727 3.7452 2.1361 1.3357
N 15 2.5267 3.5116 4.1655 4.1901 2.1373 1.3377
O 16 1.7250 2.8920 3.6199 3.7847 1.4734 0.8288
C 17 3.7794 2.2036 1.4652 0.8210 3.2813 3.7449
C 18 4.1851 2.7436 2.1297 1.3298 3.5644 3.8662
N 19 3.7406 2.5201 2.1303 1.3307 3.0309 3.2018
O 20 2.9299 1.7182 1.4665 0.8233 2.2526 2.5351
C 21 3.5606 3.9990 4.4367 4.1795 2.9050 2.1352
Cl 22 2.6166 2.4065 2.6999 2.3863 1.7948 1.4680
C 23 5.0098 3.5552 2.8990 2.1297 4.3800 4.6439
Cl 24 4.2495 2.6116 1.7896 1.4673 3.8680 4.4215
C 13 C 14 N 15 O 16 C 17 C 18
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C 13 0.0000
C 14 0.8250 0.0000
N 15 1.3349 0.8250 0.0000
O 16 1.3348 1.3348 0.8249 0.0000
C 17 3.6321 4.4176 4.9277 4.5723 0.0000
C 18 3.5758 4.2924 4.9092 4.6871 0.8250 0.0000
N 19 2.8190 3.5006 4.1528 4.0028 1.3349 0.8251
O 20 2.3156 3.0873 3.6321 3.3593 1.3348 1.3348
C 21 1.4702 0.8250 1.4702 2.1347 4.7620 4.4980
Cl 22 0.8250 1.4694 2.1345 2.1351 2.9880 2.8231
C 23 4.2891 4.9584 5.6227 5.4562 1.4701 0.8250
Cl 24 4.3903 5.1915 5.6571 5.2391 0.8250 1.4709
N 19 O 20 C 21 Cl 22 C 23 Cl 24
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N 19 0.0000
O 20 0.8249 0.0000
C 21 3.6758 3.4355 0.0000
Cl 22 2.0352 1.6540 1.7935 0.0000
C 23 1.4702 2.1346 5.0704 3.4998 0.0000
Cl 24 2.1352 2.1344 5.5698 3.7857 1.7961 0.0000
ATOMIC CHARGES
C 1 0.1728775147
C 2 0.0400642202
C 3 0.0033188905
C 4 0.0033188905
C 5 0.0400642202
C 6 0.1728775147
O 7 -0.4640945196
O 8 -0.4640945196
C 9 0.2727645338
C 10 0.2083450732
C 11 0.2727645338
C 12 0.2083450732
C 13 0.1108425234
C 14 0.1112702716
N 15 -0.0807110814
O 16 -0.3533979906
C 17 0.1108425234
C 18 0.1112702716
N 19 -0.0807110814
O 20 -0.3533979906
C 21 0.0565689618
Cl 22 -0.0778483975
C 23 0.0565689618
Cl 24 -0.0778483975
BOND ANGLES
8 6 1 O3 Car Car 119.933
6 1 2 Car Car Car 120.180
6 1 7 Car Car O3 119.910
7 1 2 O3 Car Car 119.910
1 2 3 Car Car Car 119.936
2 1 7 Car Car O3 119.910
1 7 11 Car O3 C3 119.998
22 13 14 Cl Car Car 125.881
13 14 15 Car Car Nar 108.000
13 14 21 Car Car C3 125.997
21 14 15 C3 Car Nar 126.003
14 15 16 Car Nar O2 107.994
1 6 8 Car Car O3 119.933
6 8 9 Car O3 C3 120.002
24 17 18 Cl Car Car 126.111
17 18 19 Car Car Nar 108.004
17 18 23 Car Car C3 125.998
23 18 19 C3 Car Nar 125.997
18 19 20 Car Nar O2 107.989
15 14 21 Nar Car C3 126.003
14 13 22 Car Car Cl 125.881
19 18 23 Nar Car C3 125.997
18 17 24 Car Car Cl 126.111
TORSION ANGLES
7 11 12 13 179.974
7 11 12 16 0.026
11 12 13 14 179.974
11 12 13 22 0.026
16 12 13 14 0.026
16 12 13 22 179.974
8 6 1 2 179.974
8 6 1 7 0.026
5 6 1 2 0.026
5 6 1 7 179.974
6 1 2 3 0.026
7 1 2 3 179.974
6 1 7 11 0.026
2 1 7 11 179.974
2 3 4 5 0.026
12 13 14 15 0.026
12 13 14 21 179.974
22 13 14 15 179.974
22 13 14 21 0.026
13 14 15 16 0.026
21 14 15 16 179.974
14 15 16 12 0.026
15 16 12 11 179.974
15 16 12 13 0.026
20 10 17 18 0.026
20 10 17 24 179.974
9 10 17 18 179.974
9 10 17 24 0.026
1 6 8 9 179.974
5 6 8 9 0.026
6 8 9 10 179.974
3 4 5 6 0.026
10 17 18 19 0.026
10 17 18 23 179.974
24 17 18 19 179.974
24 17 18 23 0.026
17 18 19 20 0.026
23 18 19 20 179.974
18 19 20 10 0.026
19 20 10 17 0.026
19 20 10 9 179.974
8 9 10 17 179.974
8 9 10 20 0.026
1 2 3 4 0.026
1 7 11 12 179.974
4 5 6 1 0.026
4 5 6 8 179.974
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