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N-Tosylcyclopentanoaziridine |
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ID: 6813 CAS:81097-48-5 Supplier:SYNCHEM OHG SMILES:C1CCC2C1N2S(=O)(=O)c1ccc(cc1)C FORMULA: C12H15NO2S
MASS: 237.3180
EXACT MASS: 237.0823497
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
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C 1 0.0000
C 2 1.3362 0.0000
C 3 0.8239 0.8242 0.0000
C 4 1.3361 0.8276 1.3344 0.0000
C 5 0.8221 1.3298 1.3270 0.8206 0.0000
N 6 1.6350 1.6385 1.9765 0.8206 0.8206 0.0000
S 7 2.4104 2.4165 2.8015 1.5895 1.5896 0.8250
O 8 2.3630 2.7939 2.9589 2.0031 1.6329 1.1956
O 9 2.7160 2.2778 2.8743 1.5407 1.9326 1.1330
C 10 3.2087 3.2198 3.6264 2.3976 2.3945 1.6500
C 11 3.5399 3.8123 4.0905 2.9871 2.7798 2.1764
C 12 4.3641 4.5926 4.9055 3.7651 3.6006 2.9682
C 13 4.8285 4.8448 5.2726 4.0306 4.0250 3.2962
C 14 4.5851 4.3867 4.9144 3.6088 3.7633 2.9692
C 15 3.8099 3.5640 4.1029 2.7899 2.9886 2.1795
C 16 5.6462 5.6635 6.0976 4.8522 4.8462 4.1212
S 7 O 8 O 9 C 10 C 11 C 12
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S 7 0.0000
O 8 0.8215 0.0000
O 9 0.8311 1.6526 0.0000
C 10 0.8250 1.1254 1.2141 0.0000
C 11 1.4260 1.1844 2.0157 0.8237 0.0000
C 12 2.1788 2.0068 2.6229 1.4255 0.8243 0.0000
C 13 2.4713 2.5524 2.6657 1.6463 1.4291 0.8259
C 14 2.1756 2.5221 2.1195 1.4228 1.6500 1.4318
C 15 1.4230 1.9330 1.2988 0.8208 1.4283 1.6505
C 16 3.2962 3.3445 3.4590 2.4712 2.1832 1.4304
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 0.8292 0.0000
C 15 1.4305 0.8228 0.0000
C 16 0.8250 1.4334 2.1842 0.0000
ATOMIC CHARGES
C 1 0.0191946113
C 2 0.0191946113
C 3 0.0029696169
C 4 0.0957991530
C 5 0.0957991530
N 6 -0.1555311963
S 7 0.0632859234
O 8 -0.1527728362
O 9 -0.1527728362
C 10 0.1221765689
C 11 0.0195856584
C 12 -0.0028861398
C 13 -0.0217694710
C 14 -0.0028861398
C 15 0.0195856584
C 16 0.0310276647
BOND ANGLES
9 7 8 O2 So2 O2 179.468
10 7 8 Car So2 O2 86.243
8 7 9 O2 So2 O2 179.468
10 7 9 Car So2 O2 94.289
7 6 5 So2 N3 C3 150.000
6 5 4 N3 C3 C3 60.000
8 7 10 O2 So2 Car 86.243
7 10 11 So2 Car Car 119.743
9 7 10 O2 So2 Car 94.289
7 10 11 So2 Car Car 119.743
2 4 6 C3 C3 N3 167.576
4 6 5 C3 N3 C3 59.998
4 6 7 C3 N3 So2 150.002
6 4 2 N3 C3 C3 167.576
4 2 3 C3 C3 C3 107.781
16 13 14 C3 Car Car 120.112
13 14 15 Car Car Car 119.964
5 6 7 C3 N3 So2 150.000
6 7 8 N3 So2 O2 93.133
6 7 9 N3 So2 O2 86.335
6 7 10 N3 So2 Car 179.376
14 13 16 Car Car C3 120.112
TORSION ANGLES
2 3 1 5 0.026
6 5 4 6 0.026
6 5 4 2 179.974
1 5 4 6 179.974
1 5 4 2 0.026
4 6 5 4 0.026
4 6 5 1 0.026
7 6 5 4 179.974
7 6 5 1 179.974
8 7 10 11 0.026
8 7 10 15 179.974
9 7 10 11 179.974
9 7 10 15 0.026
6 7 10 11 0.026
6 7 10 15 179.974
5 4 6 5 0.026
5 4 6 7 179.974
2 4 6 5 0.026
2 4 6 7 179.974
7 10 11 12 179.974
15 10 11 12 0.026
3 1 5 4 0.026
3 1 5 6 0.026
10 11 12 13 0.026
11 12 13 14 0.026
11 12 13 16 179.974
5 4 2 3 0.026
6 4 2 3 0.026
12 13 14 15 0.026
16 13 14 15 179.974
4 2 3 1 0.026
13 14 15 10 0.026
14 15 10 7 179.974
14 15 10 11 0.026
5 6 7 8 0.026
5 6 7 9 179.974
5 6 7 10 0.026
4 6 7 8 179.974
4 6 7 9 0.026
4 6 7 10 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
N 6 is chiral: counterclockwise
S 7 is chiral: counterclockwise
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