#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010403.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_2010403
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  115
_journal_page_last  116
_publ_section_title
;
2-Hydroxymethylbenzimidazole
;
loop_
_publ_author_name
  'Aubry, A.'
  'Brembilla, A.'
  'Faivre, V.'
  'Lochon, P.'
_chemical_formula_sum  'C8 H8 N2 O1'
_chemical_formula_weight  148.16
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  11.4100(10)
_cell_length_b  7.6630(10)
_cell_length_c  17.404(2)
_cell_angle_alpha  90.
_cell_angle_beta  103.310(10)
_cell_angle_gamma  90.
_cell_volume  1481
_cell_formula_units_Z  8
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.33
_refine_ls_R_factor_obs  0.0425
_refine_ls_wR_factor_obs  0.057
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .80587(9) .04510(10)
  -.05992(7)
  C1 .8811(2) .1869(2) -.07070(10)
  C2 .93890(10)
  .2719(2) .00570(9)
  N1 1.04950(10)
  .2413(2) .04599(7)
  C3 1.06340(10)
  .3424(2) .11368(9)
  C4 .95680(10)
  .4329(2) .11275(9)
  N2 .87890(10)
  .3850(2) .042970(10)
  C5 .9444(2) .5403(2) .17470(10)
  C6 1.0436(2) .5567(3) .23710(10)
  C7 1.1522(2) .4701(2) .23780(10)
  C8 1.16400(10)
  .3637(2) .17630(10)
  O21 .33680(10)
  .0119(2) -.04423(8)
  C21 .3126(2) .1926(2) -.05410(10)
  C22 .38150(10)
  .2983(2) .01385(9)
  N21 .48870(10)
  .2441(2) .05828(8)
  C23 .52770(10)
  .3689(2) .11477(9)
  C24 .43820(10)
  .4976(2) .10114(9)
  N22 .34680(10)
  .4486(2) .03662(8)
  C25 .4484(2) .6415(3) .15080(10)
  C26 .5476(2) .6501(3) .21360(10)
  C27 .6369(2) .5202(3) .22620(10)
  C28 .62910(10)
  .3787(2) .17670(10)
  H10 .851(2) -.050(3) -.0530(10)
  H11 .836(2) .275(3) -.1080(10)
  H12 .947(2) .149(2) -.0960(10)
  H2N .810(2) .430(3) .0230(10)
  H51 .859(2) .597(2) .1780(10)
  H61 1.042(2) .641(3) .2780(10)
  H71 1.222(2) .490(3) .2800(10)
  H81 1.243(2) .299(3) .1720(10)
  H210 .290(2) -.036(3) -.0090(10)
  H211 .336(2) .234(2) -.1060(10)
  H212 .231(2) .216(2) -.0640(10)
  H21N .524(2) .154(3) .0520(10)
  H251 .392(2) .735(3) .1410(10)
  H261 .554(2) .744(3) .2510(10)
  H271 .709(2) .537(2) .2700(10)
  H281 .698(2) .282(2) .1870(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.423(2) yes
  C1 C2 . . 1.491(2) yes
  C2 N1 . . 1.316(2) yes
  C2 N2 . . 1.359(2) yes
  N1 C3 . . 1.388(2) yes
  C3 C4 . . 1.398(2) yes
  C3 C8 . . 1.398(2) yes
  C4 N2 . . 1.379(2) yes
  C4 C5 . . 1.389(2) yes
  C5 C6 . . 1.383(2) yes
  C6 C7 . . 1.404(3) yes
  C7 C8 . . 1.377(3) yes
  O21 C21 . . 1.414(2) yes
  C21 C22 . . 1.498(2) yes
  C22 N22 . . 1.309(2) yes
  C22 N21 . . 1.353(2) yes
  N21 C23 . . 1.370(2) yes
  C23 C24 . . 1.400(2) yes
  C23 C28 . . 1.389(2) yes
  C24 N22 . . 1.396(2) yes
  C24 C25 . . 1.389(2) yes
  C25 C26 . . 1.382(2) yes
  C26 C27 . . 1.406(3) yes
  C27 C28 . . 1.376(3) yes