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[2-Hydroxy-2-(4-nitro-phenyl)-ethyl]-carbamic acid tert-butyl ester
[2-Hydroxy-2-(4-nitro-phenyl)-ethyl]-carbamic acid tert-butyl ester ID: B204075
CAS:939757-25-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)[N+](=O)[O-]	
FORMULA: C13H18N2O5
MASS: 282.2924
EXACT MASS: 282.1215717
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   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 
   O  11    2.1570     2.3935     2.1570     1.5813     1.1935     1.5813 
   C  12    1.7946     2.1576     2.0729     1.5822     1.0337     1.1946 
   C  13    2.3314     2.7371     2.6708     2.1722     1.6316     1.7380 
   C  14    1.3117     1.5919     1.4750     1.0018     0.4358     0.7406 
   C  15    1.5821     2.0729     2.1577     1.7947     1.1947     1.0336 
   C  16    2.7412     2.9915     2.7412     2.1551     1.7915     2.1551 
   O  17    2.9905     3.3310     3.1653     2.6059     2.1537     2.3905 
   N  18    1.0398     0.5998     1.0383     1.5867     1.7998     1.5877 
   O  19    0.6008     0.5976     1.1976     1.5859     1.5871     1.2008 
   O  20    1.2001     0.6001     0.6008     1.2008     1.5881     1.5878 

              C   7      C   8      N   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   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 
   O  11    0.5956     0.5968     0.5992     0.5966     0.0000 
   C  12    0.5969     1.0357     1.1971     0.0023     0.5979     0.0000 
   C  13    1.1536     1.4308     1.3372     0.5960     0.8456     0.5979 
   C  14    0.3112     0.9018     1.3389     0.5998     0.8455     0.5979 
   C  15    1.0357     1.5824     1.7950     0.5992     1.1958     0.5979 
   C  16    1.1936     1.0337     0.5969     1.0336     0.5980     1.0357 
   O  17    1.5798     1.5802     1.1948     1.1936     1.0357     1.1959 
   N  18    2.3977     2.7457     3.3348     2.7462     2.9933     2.7440 
   O  19    2.1614     2.6113     3.1691     2.3977     2.7433     2.3954 
   O  20    2.1620     2.3977     2.9956     2.6123     2.7439     2.6103 

              C  13      C  14      C  15      C  16      O  17      N  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.1958     0.0000 
   C  15    0.8456     0.8455     0.0000 
   C  16    0.9005     1.4315     1.5820     0.0000 
   O  17    0.7410     1.7395     1.5820     0.5979     0.0000 
   N  18    3.3148     2.1878     2.6103     3.5913     3.9248     0.0000 
   O  19    2.9287     1.9010     2.1598     3.3326     3.5913     0.5980 
   O  20    3.2050     2.0175     2.6101     3.3330     3.7380     0.5979 

              O  19      O  20
              ----------------------
   O  19    0.0000 
   O  20    1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0750246703
   C   2    0.2900388008
   C   3    0.0750246703
   C   4    0.0045245775
   C   5    0.0098668319
   C   6    0.0045245775
   C   7    0.1959280392
   C   8    0.1559682237
   N   9   -0.1656435877
   O  10   -0.2163738302
   O  11   -0.4407964037
   C  12    0.1378771195
   C  13    0.0437421792
   C  14    0.0437421792
   C  15    0.0437421792
   C  16    0.4209883097
   O  17   -0.2245659126
   N  18    0.0809136651
   O  19    0.0414810530
   O  20   -0.5760073424


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   18  Car  Car  Ntr    120.143
   3    2   18  Car  Car  Ntr    119.856
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    119.991
   6    5    7  Car  Car   C3    120.008
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   C3   C3    120.013
   5    7   10  Car   C3   O3    119.991
   8    7   10   C3   C3   O3    119.996
   7    8    9   C3   C3  Nam    120.009
   8    9   16   C3  Nam   C2    119.804
  12   11   16   C3   O3   C2    119.997
  11   12   13   O3   C3   C3     90.000
  11   12   14   O3   C3   C3     89.992
  11   12   15   O3   C3   C3    179.974
  13   12   14   C3   C3   C3    179.974
  13   12   15   C3   C3   C3     90.008
  14   12   15   C3   C3   C3     90.000
   9   16   17  Nam   C2   O2    179.808
   9   16   11  Nam   C2   O3     60.193
  11   16   17   O3   C2   O2    119.999
   2   18   19  Car  Ntr   O2     59.857
   2   18   20  Car  Ntr   O-     60.139
  19   18   20   O2  Ntr   O-    119.996


TORSION ANGLES
   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   16      0.026
   8    9   16   17    179.974
   8    9   16   11      0.026
   1    2   18   19      0.026
   1    2   18   20    179.974
   3    2   18   19    179.974
   3    2   18   20      0.026
   6    1    2   18    179.974
   6    1    2    3      0.026
  18    2    3    4    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
  16   11   12   13      0.026
  16   11   12   14    179.974
  16   11   12   15    179.974
  12   11   16    9    179.974
  12   11   16   17      0.026
   3    4    5    7    179.974
   3    4    5    6      0.026
   7    5    6    1    179.974
   4    5    6    1      0.026
   5    6    1    2      0.026


CHIRAL ATOMS
   5    6    1    2      0.026