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1,4-Bis(5-phenyloxazol-2-yl)benzene
2,2'-(1,4-phenylene)bis(5-phenyl-1,3-oxazole) |
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ID: BBC/445 CAS:1806-34-4 Supplier:Aronis SMILES:c1(ncc(o1)c1ccccc1)c1ccc(c2ncc(o2)c2ccccc2)cc1 FORMULA: C24H16N2O2
MASS: 364.3960
EXACT MASS: 364.1211778
INTERATOMIC DISTANCES
C 1 C 2 N 3 N 4 O 5 O 6
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C 1 0.0000
C 2 5.3377 0.0000
N 3 1.3301 6.2528 0.0000
N 4 6.1565 1.3188 6.8845 0.0000
O 5 6.2528 1.3301 7.2967 2.1497 0.0000
O 6 1.3330 6.1597 2.1664 7.1323 6.8848 0.0000
C 7 7.4335 2.1507 8.3954 2.1548 1.3324 8.1493
C 8 2.1510 7.3856 2.1638 8.2797 8.1772 1.3351
C 9 7.3851 2.1495 8.1773 1.3320 2.1603 8.2827
C 10 2.1507 7.4335 1.3324 8.1481 8.3954 2.1677
C 11 1.3375 4.0003 2.4080 4.8497 4.9364 2.3367
C 12 4.0003 1.3375 4.9364 2.3287 2.4080 4.8537
C 13 3.4285 8.5213 3.4406 9.4827 9.2144 2.3619
C 14 8.6308 3.4462 9.6473 3.4454 2.3815 9.2544
C 15 2.3195 3.5295 3.5910 4.6435 4.1615 2.7251
C 16 3.5392 2.3074 4.7166 3.5351 2.8246 4.0625
C 17 2.3133 3.5180 2.8404 4.0458 4.6942 3.5478
C 18 3.5225 2.3093 4.1607 2.7250 3.5784 4.6414
C 19 4.4141 9.6721 4.0649 10.5631 10.4348 3.5502
C 20 4.0609 8.6749 4.4292 9.7555 9.1925 2.7685
C 21 8.8495 4.0674 9.9760 4.4250 2.7770 9.2942
C 22 9.7225 4.4142 10.6668 4.0590 3.5504 10.4262
C 23 5.3711 9.9250 5.6586 11.0331 10.3783 4.0851
C 24 10.1300 5.3892 11.2777 5.6672 4.1048 10.5178
C 25 10.9100 5.6572 11.9001 5.3799 4.6685 11.5427
C 26 5.6531 10.8210 5.3855 11.7663 11.5075 4.6613
C 27 6.0454 10.9275 6.0551 11.9727 11.4747 4.8672
C 28 11.1033 6.0729 12.1883 6.0713 4.8974 11.5932
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 9.4212 0.0000
C 9 1.3398 9.4786 0.0000
C 10 9.5538 1.3440 9.4211 0.0000
C 11 6.0997 3.4301 6.0582 3.4607 0.0000
C 12 3.4607 6.0588 3.4291 6.0997 2.6630 0.0000
C 13 10.4943 1.3172 10.6440 2.3723 4.6490 7.2148
C 14 1.3329 10.5540 2.3760 10.7695 7.3089 4.7167
C 15 5.4385 4.0323 5.6784 4.4331 1.3320 2.3159
C 16 4.1109 5.3648 4.4424 5.6870 2.3113 1.3445
C 17 5.6661 4.4518 5.3474 4.1249 1.3380 2.2886
C 18 4.4252 5.6726 4.0309 5.4360 2.3052 1.3141
C 19 11.6938 2.2885 11.7670 2.7715 5.7153 8.3468
C 20 10.5105 2.2891 10.8239 3.5588 5.0786 7.4332
C 21 2.2942 10.6229 3.5589 10.9994 7.5777 5.1708
C 22 2.2895 11.7058 2.7669 11.8390 8.3879 5.7406
C 23 11.7050 3.4951 12.0741 4.6625 6.3921 8.7061
C 24 3.5127 11.8512 4.6751 12.2765 8.8740 6.4971
C 25 3.5071 12.8430 4.0932 13.0432 9.5833 6.9638
C 26 12.7924 3.5025 12.9399 4.0983 6.9203 9.5111
C 27 12.7904 3.9613 13.0734 4.8739 7.2026 9.6633
C 28 3.9870 12.9188 4.8909 13.2537 9.8089 7.2971
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 11.5702 0.0000
C 15 5.0566 6.5294 0.0000
C 16 6.3905 5.1922 1.3376 0.0000
C 17 5.7412 6.9619 2.3084 2.6619 0.0000
C 18 6.9302 5.7429 2.6621 2.3044 1.3209 0.0000
C 19 1.3264 12.8042 6.2750 7.6126 6.6762 7.9314
C 20 1.3206 11.4844 5.1455 6.4212 6.3163 7.3786
C 21 11.5314 1.3267 6.6098 5.3139 7.4592 6.3530
C 22 12.7628 1.3104 7.7071 6.3724 7.9023 6.6245
C 23 2.2915 12.6302 6.4023 7.6473 7.6329 8.6894
C 24 12.7132 2.3014 7.8640 6.5909 8.7851 7.6797
C 25 13.8541 2.2890 8.8178 7.4809 9.1679 7.9071
C 26 2.3009 13.8559 7.3540 8.6855 7.9441 9.1752
C 27 2.6440 13.7688 7.4009 8.6932 8.3565 9.5049
C 28 13.8404 2.6541 8.8954 7.5831 9.5706 8.3799
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 2.2887 0.0000
C 21 12.8110 11.2946 0.0000
C 22 13.9740 12.7290 2.2923 0.0000
C 23 2.6489 1.3167 12.3625 13.8936 0.0000
C 24 14.0077 12.4043 1.3279 2.6649 13.4224 0.0000
C 25 15.0922 13.7400 2.6615 1.3263 14.8630 2.3257
C 26 1.3269 2.6491 13.7770 15.0573 2.3026 14.9323
C 27 2.2877 2.2845 13.5636 15.0130 1.3280 14.6543
C 28 15.1171 13.5992 2.3103 2.3040 14.6532 1.3512
C 25 C 26 C 27 C 28
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C 25 0.0000
C 26 16.1364 0.0000
C 27 16.0227 1.3235 0.0000
C 28 1.3383 16.0873 15.8644 0.0000
ATOMIC CHARGES
C 1 0.2297010571
C 2 0.2297010571
N 3 -0.2066067171
N 4 -0.2066067171
O 5 -0.4345307947
O 6 -0.4345307947
C 7 0.1662271679
C 8 0.1662271679
C 9 0.1394646394
C 10 0.1394646394
C 11 0.0535757996
C 12 0.0535757996
C 13 0.0361941918
C 14 0.0361941918
C 15 0.0048022309
C 16 0.0048022309
C 17 0.0048022309
C 18 0.0048022309
C 19 0.0030834145
C 20 0.0030834145
C 21 0.0030834145
C 22 0.0030834145
C 23 0.0001004150
C 24 0.0001004150
C 25 0.0001004150
C 26 0.0001004150
C 27 0.0000025352
C 28 0.0000025352
BOND ANGLES
7 9 4 Car Car Nar 107.512
9 4 2 Car Nar Car 108.361
8 10 3 Car Car Nar 107.889
10 3 1 Car Nar Car 107.758
12 16 15 Car Car Car 119.419
16 15 11 Car Car Car 119.947
26 27 23 Car Car Car 120.553
27 23 20 Car Car Car 119.498
24 28 25 Car Car Car 119.710
28 25 22 Car Car Car 119.686
3 10 8 Nar Car Car 107.889
10 8 6 Car Car O2 108.021
15 16 12 Car Car Car 119.419
16 12 18 Car Car Car 120.171
23 27 26 Car Car Car 120.553
27 26 19 Car Car Car 119.348
4 9 7 Nar Car Car 107.512
9 7 5 Car Car O2 107.878
25 28 24 Car Car Car 119.710
28 24 21 Car Car Car 119.160
TORSION ANGLES
4 2 12 18 0.026
4 2 12 16 179.974
5 2 12 18 179.974
5 2 12 16 0.026
10 3 1 6 0.026
10 3 1 11 179.974
9 4 2 12 179.974
9 4 2 5 0.026
7 5 2 12 179.974
7 5 2 4 0.026
8 6 1 3 0.026
8 6 1 11 179.974
14 7 5 2 179.974
9 7 5 2 0.026
13 8 6 1 179.974
10 8 6 1 0.026
7 9 4 2 0.026
8 10 3 1 0.026
15 11 1 3 179.974
15 11 1 6 0.026
17 11 1 3 0.026
17 11 1 6 179.974
2 12 18 17 179.974
16 12 18 17 0.026
19 13 8 6 179.974
19 13 8 10 0.026
20 13 8 6 0.026
20 13 8 10 179.974
21 14 7 5 0.026
21 14 7 9 179.974
22 14 7 5 179.974
22 14 7 9 0.026
16 15 11 1 179.974
16 15 11 17 0.026
12 16 15 11 0.026
18 17 11 1 179.974
18 17 11 15 0.026
12 18 17 11 0.026
26 19 13 8 179.974
26 19 13 20 0.026
23 20 13 8 179.974
23 20 13 19 0.026
24 21 14 7 179.974
24 21 14 22 0.026
25 22 14 7 179.974
25 22 14 21 0.026
27 23 20 13 0.026
28 24 21 14 0.026
28 25 22 14 0.026
27 26 19 13 0.026
26 27 23 20 0.026
24 28 25 22 0.026
3 10 8 6 0.026
3 10 8 13 179.974
15 16 12 2 179.974
15 16 12 18 0.026
23 27 26 19 0.026
4 9 7 5 0.026
4 9 7 14 179.974
25 28 24 21 0.026
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