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1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane
1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane ID: B187359
CAS:63106-93-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@]12([C@@H](C1)COC2=O)c1ccccc1	
FORMULA: C11H10O2
MASS: 174.1959
EXACT MASS: 174.0680796
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7387     0.0000 
   C   3    0.7435     0.7385     0.0000 
   C   4    0.7400     1.2032     1.4763     0.0000 
   O   5    1.1987     1.2038     1.7854     0.7465     0.0000 
   C   6    1.1972     0.7476     1.4776     1.2012     0.7379     0.0000 
   C   7    0.7432     1.4189     1.0205     1.1738     1.8372     1.9398 
   O   8    1.3213     1.9204     2.0475     0.7398     1.3247     1.9180 
   C   9    1.2875     2.0253     1.7533     1.3024     2.0490     2.3815 
   C  10    1.2951     1.7538     1.0829     1.8898     2.4863     2.4239 
   C  11    1.9653     2.6874     2.2849     2.0427     2.7892     3.1061 
   C  12    1.9705     2.4906     1.8243     2.4579     3.1237     3.1393 
   C  13    2.2291     2.8752     2.3118     2.5172     3.2479     3.4250 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.3730     0.0000 
   C   9    0.7447     1.0562     0.0000 
   C  10    0.7500     2.1148     1.2935     0.0000 
   C  11    1.2875     1.7026     0.7411     1.4900     0.0000 
   C  12    1.2900     2.4983     1.4875     0.7426     1.2879     0.0000 
   C  13    1.4859     2.3349     1.2843     1.2875     0.7417     0.7432 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1119288809
   C   2    0.0585158862
   C   3    0.0193592271
   C   4    0.3198631184
   O   5   -0.4482708965
   C   6    0.2091996107
   C   7   -0.0126483111
   O   8   -0.2497787447
   C   9   -0.0037644251
   C  10   -0.0037644251
   C  11   -0.0003100841
   C  12   -0.0003100841
   C  13   -0.0000197525


BOND ANGLES
   2    1    3   C3   C3   C3     59.768
   2    1    4   C3   C3   C2    108.916
   2    1    7   C3   C3  Car    146.462
   3    1    4   C3   C3   C2    168.684
   3    1    7   C3   C3  Car     86.694
   4    1    7   C2   C3  Car    104.622
   1    2    6   C3   C3   C3    107.320
   1    2    3   C3   C3   C3     60.441
   3    2    6   C3   C3   C3    167.761
   1    3    2   C3   C3   C3     59.791
   1    4    5   C3   C2   O3    107.476
   1    4    8   C3   C2   O2    126.461
   5    4    8   O3   C2   O2    126.062
   4    5    6   C2   O3   C3    108.033
   2    6    5   C3   C3   O3    108.255
   1    7    9   C3  Car  Car    119.835
   1    7   10   C3  Car  Car    120.301
   9    7   10  Car  Car  Car    119.863
   7    9   11  Car  Car  Car    120.116
   7   10   12  Car  Car  Car    119.589
   9   11   13  Car  Car  Car    120.021
  10   12   13  Car  Car  Car    120.110
  11   13   12  Car  Car  Car    120.301


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1    4      0.026
   6    2    1    7    179.974
   3    2    1    3      0.026
   3    2    1    4    179.974
   3    2    1    7      0.026
   2    3    1    2      0.026
   2    3    1    4      0.026
   2    3    1    7    179.974
   2    1    4    5      0.026
   2    1    4    8    179.974
   3    1    4    5      0.026
   3    1    4    8    179.974
   7    1    4    5    179.974
   7    1    4    8      0.026
   6    5    4    1      0.026
   6    5    4    8    179.974
   1    2    6    5      0.026
   3    2    6    5      0.026
   2    1    7    9    179.974
   2    1    7   10      0.026
   3    1    7    9    179.974
   3    1    7   10      0.026
   4    1    7    9      0.026
   4    1    7   10    179.974
  11    9    7    1    179.974
  11    9    7   10      0.026
  12   10    7    1    179.974
  12   10    7    9      0.026
  13   11    9    7      0.026
  13   12   10    7      0.026
  11   13   12   10      0.026
   1    3    2    1      0.026
   1    3    2    6      0.026
   4    5    6    2      0.026
  12   13   11    9      0.026


CHIRAL ATOMS
  12   13   11    9      0.026
  12   13   11    9      0.026