data_2006498
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1347
_journal_page_last   1350
_publ_section_title
;
Intermediates for the Convenient Synthesis of Bicyclic Aziridinocarbamates
;
loop_
_publ_author_name
  'Mague, Joel T.'
  'Ensley, Harry E.'
  'Ling, Jing'
_chemical_formula_sum   'C6 H10 I1 N1 O2'
_chemical_formula_structural   'C6 H10 I1 N1 O2'
_chemical_formula_weight   255.06
_symmetry_cell_setting   'triclinic'
_symmetry_space_group_name_h-m   'P -1'
_cell_length_a   6.1650(9)
_cell_length_b   6.7620(10)
_cell_length_c   11.7610(10)
_cell_angle_alpha   102.810(10)
_cell_angle_beta   90.090(10)
_cell_angle_gamma   117.050(10)
_cell_volume   422.80(10)
_cell_formula_units_z   2
_cell_measurement_temperature   293
_exptl_crystal_density_diffrn   2.00
_diffrn_ambient_temperature   293
_refine_ls_R_factor_obs  .025
_refine_ls_wR_factor_obs  .037
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
  I  .19718(4)  .02285(3)  .36752(2)  .05144(7) Uani ?
  O1  .6066(4)  .3205(4)  .0115(2)  .0484(7) Uani ?
  O2  .2395(4)  .0787(4)  -.0918(2)  .0495(7) Uani ?
  N  .2916(5)  .1700(5)  .1098(2)  .0456(8) Uani ?
  C1  .5283(5)  .2013(5)  .2882(3)  .0391(7) Uani ?
  C2  .7355(6)  .3488(6)  .3859(3)  .0540(10)
   Uani ?
  C3  .4843(5)  .3280(4)  .2051(3)  .0344(7) Uani ?
  C4  .4358(6)  .5247(5)  .2659(3)  .0481(9) Uani ?
  C5  .7053(6)  .4084(5)  .1326(3)  .0412(8) Uani ?
  C6  .3628(5)  .1779(4)  .0023(3)  .0390(8) Uani ?
  H1  .5438  .0767  .2451  .0473 Uiso calc
  H1n  .1323  .0840  .1173  .0548 Uiso calc
  H2a  .8802  .4345  .3537  .0652 Uiso calc
  H2b  .7630  .2540  .4264  .0652 Uiso calc
  H2c  .6938  .4508  .4389  .0652 Uiso calc
  H4a  .4079  .5934  .2090  .0577 Uiso calc
  H4b  .5739  .6358  .3203  .0577 Uiso calc
  H4c  .2953  .4679  .3063  .0577 Uiso calc
  H5a  .7924  .5711  .1514  .0494 Uiso calc
  H5b  .8126  .3497  .1488  .0494 Uiso calc
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  I  .05320(10)
  .04837(9)  .04260(10)
  .01152(8)  .01280(10)
   .01938(8)
  O1  .0454(9)  .0640(10)
  .0310(10)
  .0201(7)  .0102(8)  .0152(8)
  O2  .0540(10)
  .0580(10)
   .0280(10)
   .0225(7)  .0016(9)  .0050(8)
  N  .0400(10)
   .0530(10)
  .0280(10)
  .0091(9)  .0040(10)
  .0080(10)
  C1  .0470(10)
  .0410(10)
   .0320(10)
   .0215(7)  .0090(10)
  .0119(9)
  C2  .0480(10)
  .0690(10)
   .045(2)  .0230(10) .0000(10)
  .0210(10)
  C3  .0360(10)
  .0352(9)  .0280(10)
  .0140(7)  .0040(10)
   .0075(9)
  C4  .0600(10)
  .0450(10)
   .048(2)  .0301(8)  .0140(10)
  .0140(10)
  C5  .0410(10)
  .0430(10)
   .0340(10)
   .0143(8)  .0080(10)
  .0110(10)
  C6  .0470(10)
  .0410(10)
   .0310(10)
   .0213(7)  .0070(10)
  .0101(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  I C1 2.181(3) ?
  O1 C5 1.430(4) yes
  O1 C6 1.355(4) yes
  O2 C6 1.207(4) yes
  N C3 1.455(4) yes
  N C6 1.343(4) yes
  N H1n  .90(2) yes
  C1 C2 1.508(5) ?
  C1 C3 1.531(4) ?
  C1 H1  .93(2) ?
  C3 C4 1.520(4) ?
  C3 C5 1.554(4) yes