C6H12N2-1
3,3-Dimethyl-1,5-diazabicyclo[3.1.0]hexane.
Structure
GED
Experimental re structure <bib id="VishnevskiyJPCA2015" />.
Most stable chair conformer (68(8) % @ 330K):
<jmol>
<jmolApplet> <inlineContents>
20 ChairGED C -2.119854194913 -0.494057876720 0.000000000000 N -1.277834030829 0.386886022943 -0.772457820000 N -1.277834030829 0.386886022943 0.772457820000 C -0.007304751971 -0.245587132599 1.173587869532 C -0.007304751971 -0.245587132599 -1.173587869532 C 0.949285981179 -0.046832551842 0.000000000000 C 2.092496973468 -1.042667055634 0.000000000000 C 1.460944111167 1.387368762986 -0.000000000000 H -0.134336484497 -1.311366356838 1.392243444996 H 0.346304603251 0.256372385714 2.074676972384 H -0.134336484497 -1.311366356838 -1.392243444996 H 0.346304603251 0.256372385714 -2.074676972384 H -1.872824966842 -1.553960146883 0.000000000000 H -3.177589110122 -0.258569556855 0.000000000000 H 1.720982750017 -2.069415078059 0.000000000000 H 2.722562745732 -0.906730636683 0.881162770707 H 2.722562745732 -0.906730636683 -0.881162770707 H 0.626524685859 2.089205673686 -0.000000000000 H 2.072342971499 1.574720906384 -0.884931650356 H 2.072342971499 1.574720906384 0.884931650356
</inlineContents> </jmolApplet>
</jmol>
Boat conformer (32(8) % @ 330K):
<jmol>
<jmolApplet> <inlineContents>
20 BoatGED C -1.847810040127 -0.703805711440 0.000000000000 N -1.394405748371 0.439568450860 -0.756230200000 N -1.394405748371 0.439568450860 0.756230200000 C -0.000891621908 0.308957139709 1.200545975721 C -0.000891621908 0.308957139709 -1.200545975721 C 0.900636007428 -0.038947604155 -0.000000000000 C 1.365568920295 -1.492767976702 0.000000000000 C 2.135014563995 0.855878503725 -0.000000000000 H 0.052576094273 -0.443775849935 1.991071541834 H 0.282433040013 1.277554045651 1.615241189870 H 0.052576094273 -0.443775849935 -1.991071541834 H 0.282433040013 1.277554045651 -1.615241189870 H -1.234243736223 -1.596168746737 0.000000000000 H -2.917728981556 -0.869438078775 0.000000000000 H 0.544814059853 -2.208077026080 0.000000000000 H 1.978402896912 -1.691863583668 0.881947061296 H 1.978402896912 -1.691863583668 -0.881947061296 H 1.849263452518 1.908818428749 -0.000000000000 H 2.749009395605 0.667885507068 -0.883311441613 H 2.749009395605 0.667885507068 0.883311441613
</inlineContents> </jmolApplet>
</jmol>