#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000766
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1275
_journal_page_last  1279
loop_
_publ_author_name
 'Friesen, R.W.'
 'Kolaczewska, A.E.'
 'Lough, A.J.'
_chemical_formula_sum  'C12 H20 I1 N1 O2'
_chemical_formula_weight  337.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_cell_length_a  13.820(2)
_cell_length_b  6.2050(10)
_cell_length_c  17.550(3)
_cell_angle_alpha  90.
_cell_angle_beta  106.060(10)
_cell_angle_gamma  90.
_cell_volume  1446.2(4)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.55
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  672
_exptl_absorpt_coefficient_mu  2.18
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 I .08644(2) .10489(4) .61369(2) .05653(17)
 O1 -.1640(2)   -.0467(4) .69280(15) .0616(7)
 C2 -.2023(3)   -.0688(5) .6128(2)   .0472(7)
 N3 -.1730(2)   .0922(4) .57671(18) .0464(7)
 HN -.2082(8) .1141(8) .5386(8) .0173(8)
 C4 -.1200(2)   .2595(5) .6289(2)   .0453(7)
 C5 -.1036(3)   .1500(5) .7104(2)   .0501(7)
 O6 -.2528(2)   -.2249(5) .58576(17) .0643(7)
 C7 -.02607(14) .3362(2)   .6107(2)   .0522(7)
 C8 -.01098(13) .5364(3)   .5917(3) .0864(8)
 C9 -.1340(3) .2844(6) .7710(2)   .0636(8)
 C10 -.1000(3) .1908(7) .8534(3)   .0765(8)
 C11 -.1392(4) .3132(7) .9134(3)   .0888(8)
 C12 -.1026(4) .2316(7) .9968(3)   .0908(8)
 C13 -.1451(5) .3495(7) 1.0564(3) .1068(8)
 C14 -.1067(5) .2556(7) 1.1397(3) .1164(8)
 C15 -.1477(6) .3683(7) 1.1993(4) .1621(8)
 H4 -.1557 .3918 .6246 ?
 H5 -.0340 .1247 .7340 ?
 H81 -.0643 .6384 .5822 ?
 H82 .0532 .5791 .5869 ?
 H91 -.1053 .4238 .7718 ?
 H92 -.2054 .2959 .7561 ?
 H101 -.1231 .0462 .8515 ?
 H102 -.0285 .1927 .8704 ?
 H111 -.2106 .3049 .8975 ?
 H112 -.1190 .4595 .9129 ?
 H121 -.1207 .0839 .9969 ?
 H122 -.0314 .2450 1.0134 ?
 H131 -.1259 .4968 1.0578 ?
 H132 -.2164 .3389 1.0399 ?
 H141 -.0353 .2667 1.1560 ?
 H142 -.1256 .1082 1.1380 ?
 H151 -.1213 .3033 1.2498 ?
 H152 -.2190 .3573 1.1840 ?
 H153 -.1287 .5158 1.2020 ?