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[2-(2,4-Dichloro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester |
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ID: B204081 CAS:939757-30-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1Cl)C(CNC(=O)OC(C)(C)C)O)Cl FORMULA: C13H17Cl2NO3
MASS: 306.1850
EXACT MASS: 305.0585488
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.5855 1.7979 1.5855 1.0374 0.5980 1.0375
C 8 2.0749 2.1599 1.7969 1.1969 1.0357 1.5840
N 9 2.6099 2.7441 2.3948 1.7948 1.5820 2.0731
O 10 1.7969 2.1599 2.0748 1.5839 1.0356 1.1969
Cl 11 1.0375 0.5979 1.0374 1.5854 1.7979 1.5855
Cl 12 1.0374 1.5855 1.7979 1.5855 1.0374 0.5979
O 13 2.1570 2.3935 2.1570 1.5813 1.1935 1.5813
C 14 1.7946 2.1576 2.0729 1.5822 1.0337 1.1946
C 15 2.3314 2.7371 2.6708 2.1722 1.6316 1.7380
C 16 1.3117 1.5919 1.4750 1.0018 0.4358 0.7406
C 17 1.5822 2.0729 2.1578 1.7948 1.1948 1.0337
C 18 2.7412 2.9915 2.7412 2.1551 1.7915 2.1551
O 19 2.9905 3.3310 3.1653 2.6059 2.1537 2.3905
C 7 C 8 N 9 O 10 Cl 11 Cl 12
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C 7 0.0000
C 8 0.5979 0.0000
N 9 1.0356 0.5979 0.0000
O 10 0.5979 1.0356 1.1958 0.0000
Cl 11 2.3959 2.7441 3.3332 2.7441 0.0000
Cl 12 1.1980 1.7959 2.1579 1.0375 2.0749 0.0000
O 13 0.5956 0.5968 0.5992 0.5966 2.9914 1.5821
C 14 0.5969 1.0357 1.1971 0.0023 2.7419 1.0354
C 15 1.1536 1.4308 1.3372 0.5960 3.3126 1.4306
C 16 0.3112 0.9018 1.3389 0.5998 2.1857 0.9015
C 17 1.0358 1.5825 1.7951 0.5992 2.6081 0.5967
C 18 1.1936 1.0337 0.5969 1.0336 3.5894 2.0711
O 19 1.5798 1.5802 1.1948 1.1936 3.9227 2.1551
O 13 C 14 C 15 C 16 C 17 C 18
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O 13 0.0000
C 14 0.5979 0.0000
C 15 0.8456 0.5979 0.0000
C 16 0.8455 0.5979 1.1958 0.0000
C 17 1.1959 0.5979 0.8456 0.8456 0.0000
C 18 0.5980 1.0357 0.9005 1.4315 1.5820 0.0000
O 19 1.0357 1.1959 0.7410 1.7395 1.5820 0.5979
O 19
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O 19 0.0000
ATOMIC CHARGES
C 1 0.0225441532
C 2 0.0584937341
C 3 0.0112035453
C 4 -0.0000757587
C 5 0.0201042082
C 6 0.0569435378
C 7 0.1967309966
C 8 0.1559967992
N 9 -0.1656431989
O 10 -0.2163449693
Cl 11 -0.0822172751
Cl 12 -0.0824654245
O 13 -0.4407964037
C 14 0.1378771195
C 15 0.0437421792
C 16 0.0437421792
C 17 0.0437421792
C 18 0.4209883111
O 19 -0.2245659126
BOND ANGLES
1 6 12 Car Car Cl 120.001
11 2 3 Cl Car Car 119.995
2 3 4 Car Car Car 119.999
7 5 6 C3 Car Car 120.008
5 6 12 Car Car Cl 120.001
5 6 1 Car Car Car 119.999
12 6 1 Cl Car Car 120.001
6 1 2 Car Car Car 120.001
6 5 7 Car Car C3 120.008
5 7 8 Car C3 C3 120.013
5 7 10 Car C3 O3 119.991
10 7 8 O3 C3 C3 119.996
7 8 9 C3 C3 Nam 120.009
8 7 10 C3 C3 O3 119.996
3 2 11 Car Car Cl 119.995
18 13 14 C2 O3 C3 119.997
13 14 15 O3 C3 C3 90.000
13 14 16 O3 C3 C3 89.992
13 14 17 O3 C3 C3 179.974
16 14 15 C3 C3 C3 179.974
17 14 15 C3 C3 C3 90.000
15 14 16 C3 C3 C3 179.974
17 14 16 C3 C3 C3 90.008
15 14 17 C3 C3 C3 90.000
16 14 17 C3 C3 C3 90.008
14 13 18 C3 O3 C2 119.997
13 18 19 O3 C2 O2 119.999
TORSION ANGLES
6 1 2 3 0.026
6 1 2 11 179.974
1 2 3 4 0.026
11 2 3 4 179.974
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
4 5 6 12 179.974
4 5 6 1 0.026
7 5 6 12 0.026
7 5 6 1 179.974
12 6 1 2 179.974
5 6 1 2 0.026
4 5 7 8 0.026
4 5 7 10 179.974
6 5 7 8 179.974
6 5 7 10 0.026
5 7 8 9 179.974
10 7 8 9 0.026
7 8 9 18 0.026
8 9 18 19 179.974
8 9 18 13 0.026
18 13 14 15 0.026
18 13 14 16 179.974
18 13 14 17 179.974
14 13 18 9 179.974
14 13 18 19 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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