Sign In Join Free

Products Information

(2S,3S)-(+)-2,3-Bis(diphenylphosphino)-bicyclo[2.2.1]hept-5-ene
(2S,3S)-(+)-2,3-Bis(diphenylphosphino)-bicyclo[2.2.1]hept-5-ene
ID: BP-12263
CAS:71042-54-1
Supplier:BroadPharm

Get a quote


SMILES:[C@H]1([C@H]([C@H]2C=C[C@@H]1C2)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	
FORMULA: C31H28P2
MASS: 462.5015
EXACT MASS: 462.1666242
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      P   5      P   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0956     0.0000 
   C   3    1.9150     1.1173     0.0000 
   C   4    1.1007     1.1215     1.1250     0.0000 
   P   5    2.1546     1.2492     1.9006     2.3556     0.0000 
   P   6    1.2453     2.2577     3.1603     2.2626     3.0371     0.0000 
   C   7    2.2115     1.9244     1.1083     1.1111     2.9607     3.3500 
   C   8    1.9254     2.2162     1.9101     1.0949     3.4424     2.7755 
   C   9    2.9979     2.1087     1.0843     2.1500     2.4561     4.2428 
   C  10    3.2432     2.1778     2.2066     3.0940     1.2625     4.2542 
   C  11    2.7653     2.2277     3.0938     3.3306     1.2286     3.2083 
   C  12    2.1364     3.2319     3.9046     2.8256     4.1947     1.2521 
   C  13    2.2743     3.0478     4.1001     3.3690     3.4164     1.2357 
   C  14    3.5280     2.4605     1.8394     2.9543     2.1786     4.7181 
   C  15    4.2922     3.2764     3.3779     4.2513     2.1597     5.1840 
   C  16    2.6501     2.6196     3.6922     3.5440     2.1363     2.5740 
   C  17    2.4543     3.4377     3.7607     2.6414     4.6017     2.1700 
   C  18    3.2926     4.3757     5.1310     4.0710     5.2078     2.1729 
   C  19    3.9920     3.3357     4.0207     4.4571     2.1437     4.4349 
   C  20    3.3653     4.2467     5.2567     4.4168     4.6622     2.1556 
   C  21    2.7065     3.0646     4.1819     3.7588     2.9419     2.1503 
   C  22    3.7035     4.6729     4.9056     3.8098     5.8492     3.3115 
   C  23    4.3050     5.4005     6.0208     4.9103     6.3370     3.3134 
   C  24    5.3906     4.3248     4.1801     5.1842     3.3257     6.3623 
   C  25    3.8390     3.8719     4.9368     4.7820     3.2820     3.5157 
   C  26    4.8738     4.3974     5.1950     5.5025     3.2948     5.0518 
   C  27    4.4310     5.1872     6.2576     5.5179     5.3701     3.2942 
   C  28    3.9558     4.2752     5.3881     5.0088     3.9698     3.2923 
   C  29    4.7730     3.7056     3.0267     4.1516     3.2949     5.9627 
   C  30    5.5707     4.4755     4.0038     5.1093     3.7635     6.6848 
   C  31    4.6736     5.2021     6.3167     5.7702     5.0848     3.7413 
   C  32    4.4741     5.5291     5.9318     4.8097     6.6164     3.7595 
   C  33    4.8054     4.6093     5.5751     5.6330     3.7355     4.6657 
   H  34    2.5153     1.4203     1.2513     2.1835     1.1202     3.6526 
   H  35    1.2037     2.0552     2.3702     1.2452     3.2637     1.6400 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0915     0.0000 
   C   9    1.6001     2.6633     0.0000 
   C  10    3.2945     4.0769     2.1513     0.0000 
   C  11    4.1039     4.4196     3.6782     2.0615     0.0000 
   C  12    3.7453     2.8602     4.9681     5.3582     4.4582     0.0000 
   C  13    4.4789     3.9969     5.1486     4.6778     3.1162     2.0318 
   C  14    2.6900     3.6900     1.1602     1.3121     3.2587     5.6381 
   C  15    4.4580     5.2487     3.2006     1.1732     2.3942     6.3544 
   C  16    4.5250     4.5445     4.5015     3.2245     1.2380     3.7881 
   C  17    3.2514     2.1929     4.7199     5.6099     5.1497     1.2553 
   C  18    4.9999     4.0911     6.2036     6.4263     5.2496     1.2553 
   C  19    5.1004     5.5518     4.3595     2.3239     1.2436     5.6870 
   C  20    5.5049     4.8617     6.3249     5.9230     4.2885     2.2897 
   C  21    4.8356     4.6197     5.1173     4.1286     2.2380     3.2117 
   C  22    4.2477     3.1562     5.7977     6.8365     6.3852     2.1690 
   C  23    5.6982     4.6787     7.0584     7.5209     6.4660     2.1689 
   C  24    5.1730     6.0902     3.6975     2.1485     3.6419     7.4967 
   C  25    5.7766     5.7563     5.7077     4.2170     2.1592     4.6163 
   C  26    6.2460     6.5904     5.6026     3.5802     2.1720     6.2808 
   C  27    6.6234     6.0533     7.2951     6.5970     4.7365     3.5360 
   C  28    6.0808     5.8632     6.2786     5.0484     3.0075     4.1945 
   C  29    3.7194     4.7813     2.1206     2.1646     4.2261     6.8770 
   C  30    4.8212     5.8495     3.2292     2.5036     4.4197     7.7061 
   C  31    6.8757     6.4881     7.2779     6.2223     4.2127     4.3306 
   C  32    5.3898     4.3065     6.8894     7.7054     6.9633     2.5073 
   C  33    6.5312     6.6721     6.1804     4.3660     2.5069     5.8133 
   H  34    2.3442     3.1306     1.3981     0.9554     2.3077     4.6509 
   H  35    2.0466     1.1977     3.3744     4.2116     3.9676     1.7034 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.4117     0.0000 
   C  15    5.4054     2.1484     0.0000 
   C  16    2.0848     4.3104     3.6302     0.0000 
   C  17    3.2127     5.5955     6.7109     4.7144     0.0000 
   C  18    2.2963     6.8204     7.3462     4.3526     2.1744     0.0000 
   C  19    4.2084     3.6357     1.9922     2.1463     6.3923     6.4223 
   C  20    1.2467     6.6453     6.6233     3.1535     3.5377     1.8176 
   C  21    1.2531     5.1048     4.6305     1.0212     4.3041     3.5415 
   C  22    4.1972     6.7444     7.9491     5.8847     1.2492     2.5077 
   C  23    3.5451     7.7907     8.4923     5.5990     2.5076     1.2492 
   C  24    6.6442     2.5375     1.2500     4.8757     7.7490     8.5335 
   C  25    2.6440     5.4079     4.3535     1.2527     5.6840     4.9008 
   C  26    4.5236     4.8914     3.1221     2.4970     7.1488     6.8177 
   C  27    2.1627     7.4746     7.1304     3.5052     4.7810     2.9234 
   C  28    2.1668     6.1467     5.3302     1.8376     5.3755     4.2191 
   C  29    6.6256     1.2458     2.4307     5.3733     6.7827     8.0650 
   C  30    7.1799     2.1672     2.1616     5.6451     7.7490     8.8403 
   C  31    2.5056     7.2592     6.5638     2.9991     5.5809     3.9842 
   C  32    4.3325     7.7635     8.7654     6.2649     2.1730     2.1701 
   C  33    3.8731     5.6565     4.1625     2.1650     6.8327     6.1394 
   H  34    4.2924     1.1240     2.1276     3.2482     4.7679     5.7919 
   H  35    2.8758     4.1948     5.3302     3.7868     1.4125     2.9554 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.2985     0.0000 
   C  21    3.1457     2.1643     0.0000 
   C  22    7.6287     4.2209     5.3763     0.0000 
   C  23    7.6539     2.9332     4.7876     2.1744     0.0000 
   C  24    3.0958     7.8676     5.8793     8.9670     9.6530     0.0000 
   C  25    2.4849     3.3419     1.4061     6.7780     6.1360     5.5419 
   C  26    1.2573     5.4244     3.3028     8.3487     8.0669     4.0630 
   C  27    5.5423     1.2470     2.5011     5.4054     3.8609     8.3783 
   C  28    3.5390     2.4979     1.2508     6.3516     5.4081     6.5467 
   C  29    4.3069     7.8655     6.2350     7.8983     9.0234     2.1486 
   C  30    4.1523     8.4257     6.5967     8.9094     9.8732     1.2933 
   C  31    4.7855     2.1710     2.1676     6.3723     5.0332     7.7869 
   C  32    8.1941     3.9845     5.5810     1.2594     1.2542     9.8535 
   C  33    2.1714     4.5640     2.6238     7.9617     7.3753     5.2155 
   H  34    2.9724     5.5296     3.9971     5.9734     6.8187     3.0010 
   H  35    5.1893     3.6717     3.6576     2.6249     3.6918     6.3439 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.1572     0.0000 
   C  27    3.2235     5.3795     0.0000 
   C  28    1.0872     3.2246     2.1660     0.0000 
   C  29    6.3798     5.5135     8.6542     7.2053     0.0000 
   C  30    6.4836     5.2350     9.0837     7.4191     1.2009     0.0000 
   C  31    2.3172     4.4004     1.2599     1.2472     8.3621     8.6324 
   C  32    6.9763     8.7618     5.0256     6.3688     8.9554     9.9103 
   C  33    1.2392     1.2580     4.3164     2.1584     6.4477     6.3195 
   H  34    4.4014     4.2084     6.3509     5.0739     2.3372     3.0554 
   H  35    4.9168     6.0740     4.8761     4.8679     5.3968     6.3413 

              C  31      C  32      C  33      H  34      H  35
              -------------------------------------------------------
   C  31    0.0000 
   C  32    6.1422     0.0000 
   C  33    3.2387     8.2045     0.0000 
   H  34    6.1591     6.9023     4.7963     0.0000 
   H  35    5.3813     3.5697     5.9518     3.3567     0.0000 



ATOMIC CHARGES
   C   1    0.0294358767
   C   2    0.0294358767
   C   3    0.0039472518
   C   4    0.0039472518
   P   5   -0.0324846889
   P   6   -0.0324846889
   C   7   -0.0352334845
   C   8   -0.0352334845
   C   9    0.0008948301
   C  10   -0.0017411304
   C  11   -0.0017411304
   C  12   -0.0017411304
   C  13   -0.0017411304
   C  14    0.0001978009
   C  15    0.0001978009
   C  16    0.0001978009
   C  17    0.0001978009
   C  18    0.0001978009
   C  19    0.0001978009
   C  20    0.0001978009
   C  21    0.0001978009
   C  22    0.0000311182
   C  23    0.0000311182
   C  24    0.0000311182
   C  25    0.0000311182
   C  26    0.0000311182
   C  27    0.0000311182
   C  28    0.0000311182
   C  29    0.0000311182
   C  30    0.0000023623
   C  31    0.0000023623
   C  32    0.0000023623
   C  33    0.0000023623
   H  34    0.0364494896
   H  35    0.0364494896


BOND ANGLES
   2    1    4   C3   C3   C3     61.413
   2    1    6   C3   C3    P    149.284
   4    1    6   C3   C3    P    149.303
   1    2    3   C3   C3   C3    119.844
   1    2    5   C3   C3    P    133.429
   3    2    5   C3   C3    P    106.726
   2    3   34   C3   C3   HC     73.440
   2    3    9   C3   C3   C3    146.587
   2    3    7   C3   C3   C2    119.687
   9    3   34   C3   C3   HC     73.148
   7    3   34   C2   C3   HC    166.874
   7    3    9   C2   C3   C3     93.726
   1    4    8   C3   C3   C2    122.549
   1    4    9   C3   C3   C3    131.777
   1    4   35   C3   C3   HC     61.378
   8    4    9   C2   C3   C3    105.674
   8    4   35   C2   C3   HC     61.171
   9    4   35   C3   C3   HC    166.844
   2    5   10   C3    P  Car    120.239
   2    5   11   C3    P  Car    128.069
  10    5   11  Car    P  Car    111.691
   1    6   12   C3    P  Car    117.610
   1    6   13   C3    P  Car    132.882
  12    6   13  Car    P  Car    109.508
   3    7    8   C3   C2   C2    120.520
   4    8    7   C3   C2   C2     61.086
   3    9    4   C3   C3   C3     13.553
   5   10   14    P  Car  Car    115.589
   5   10   15    P  Car  Car    124.878
  14   10   15  Car  Car  Car    119.533
   5   11   16    P  Car  Car    120.014
   5   11   19    P  Car  Car    120.252
  16   11   19  Car  Car  Car    119.734
   6   12   17    P  Car  Car    119.859
   6   12   18    P  Car  Car    120.131
  17   12   18  Car  Car  Car    120.010
   6   13   20    P  Car  Car    120.533
   6   13   21    P  Car  Car    119.525
  20   13   21  Car  Car  Car    119.942
  10   14   29  Car  Car  Car    115.589
  10   15   24  Car  Car  Car    124.878
  11   16   25  Car  Car  Car    120.196
  12   17   22  Car  Car  Car    119.998
  12   18   23  Car  Car  Car    119.992
  11   19   26  Car  Car  Car    120.566
  13   20   27  Car  Car  Car    120.289
  13   21   28  Car  Car  Car    119.850
  17   22   32  Car  Car  Car    120.041
  18   23   32  Car  Car  Car    120.184
  15   24   30  Car  Car  Car    116.399
  16   25   33  Car  Car  Car    120.638
  19   26   33  Car  Car  Car    119.374
  20   27   31  Car  Car  Car    119.992
  21   28   31  Car  Car  Car    120.400
  14   29   30  Car  Car  Car    124.685
  24   30   29  Car  Car  Car    118.916
  27   31   28  Car  Car  Car    119.527
  22   32   23  Car  Car  Car    119.775
  25   33   26  Car  Car  Car    119.492


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    6    179.974
   5    2    1    4    179.974
   5    2    1    6      0.026
  34    3    2    1    179.974
  34    3    2    5      0.026
   9    3    2    1    179.974
   9    3    2    5      0.026
   7    3    2    1      0.026
   7    3    2    5    179.974
   8    4    1    2    179.974
   8    4    1    6      0.026
   9    4    1    2      0.026
   9    4    1    6    179.974
  35    4    1    2    179.974
  35    4    1    6      0.026
   1    2    5   10    179.974
   1    2    5   11      0.026
   3    2    5   10      0.026
   3    2    5   11    179.974
   2    1    6   12    179.974
   2    1    6   13      0.026
   4    1    6   12      0.026
   4    1    6   13    179.974
   3    7    8    4      0.026
   7    8    4    1    179.974
   7    8    4    9      0.026
   7    8    4   35    179.974
   3    9    4    1      0.026
   3    9    4    8    179.974
   3    9    4   35    179.974
  14   10    5    2      0.026
  14   10    5   11    179.974
  15   10    5    2    179.974
  15   10    5   11      0.026
  16   11    5    2      0.026
  16   11    5   10    179.974
  19   11    5    2    179.974
  19   11    5   10      0.026
  17   12    6    1      0.026
  17   12    6   13    179.974
  18   12    6    1    179.974
  18   12    6   13      0.026
  20   13    6    1    179.974
  20   13    6   12      0.026
  21   13    6    1      0.026
  21   13    6   12    179.974
  29   14   10    5    179.974
  29   14   10   15      0.026
  24   15   10    5    179.974
  24   15   10   14      0.026
  25   16   11    5    179.974
  25   16   11   19      0.026
  22   17   12    6    179.974
  22   17   12   18      0.026
  23   18   12    6    179.974
  23   18   12   17      0.026
  26   19   11    5    179.974
  26   19   11   16      0.026
  27   20   13    6    179.974
  27   20   13   21      0.026
  28   21   13    6    179.974
  28   21   13   20      0.026
  32   22   17   12      0.026
  32   23   18   12      0.026
  30   24   15   10      0.026
  33   25   16   11      0.026
  33   26   19   11      0.026
  31   27   20   13      0.026
  31   28   21   13      0.026
  30   29   14   10      0.026
  24   30   29   14      0.026
  27   31   28   21      0.026
  22   32   23   18      0.026
  25   33   26   19      0.026
   4    9    3    2    179.974
   4    9    3   34    179.974
   4    9    3    7      0.026
   8    7    3    2      0.026
   8    7    3   34    179.974
   8    7    3    9    179.974
  28   31   27   20      0.026
  23   32   22   17      0.026
  26   33   25   16      0.026
  29   30   24   15      0.026


CHIRAL ATOMS
  29   30   24   15      0.026
  29   30   24   15      0.026
  29   30   24   15      0.026
  29   30   24   15      0.026