#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013753.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_2013753
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o41
_journal_page_last  o43
_publ_section_title
;
2,4,6-Trimethylbenzamide
;
loop_
_publ_author_name
  'Maria Gdaniec'
  'Teresa Olszewska'
  'Tadeusz Po\/lo\'nski'
_chemical_formula_moiety  'C10 H13 N O'
_chemical_formula_sum  'C10 H13 N O'
_chemical_formula_iupac  'C10 H13 N O'
_chemical_formula_weight  163.21
_chemical_melting_point  .188E-186
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  -P2ac2ab
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  14.2587(9)
_cell_length_b  8.5369(6)
_cell_length_c  14.9245(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1816.7(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  130(2)
_exptl_crystal_density_diffrn  1.193
_diffrn_ambient_temperature  130(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.07442(9) 1.09643(15) 0.28709(10) 0.0477(5) Uani d . 1 . . O
  N1 -0.01773(10) 0.91868(19) 0.21771(11) 0.0326(4) Uani d . 1 . . N
  H1N -0.0366 0.8183 0.2140 0.047(6) Uiso d R 1 . . H
  H2N -0.0443 0.9928 0.1831 0.062(7) Uiso d R 1 . . H
  C1 0.08180(12) 0.8329(2) 0.33840(12) 0.0226(5) Uani d . 1 . . C
  C2 0.03201(12) 0.7952(2) 0.41598(13) 0.0242(5) Uani d . 1 . . C
  C3 0.06867(13) 0.6821(2) 0.47347(13) 0.0257(5) Uani d . 1 . . C
  H3 0.0354 0.6566 0.5275 0.022(5) Uiso d R 1 . . H
  C4 0.15280(13) 0.6063(2) 0.45542(12) 0.0236(5) Uani d . 1 . . C
  C5 0.20051(13) 0.6449(2) 0.37735(13) 0.0245(5) Uani d . 1 . . C
  H5 0.2585 0.5917 0.3654 0.023(5) Uiso d R 1 . . H
  C6 0.16641(12) 0.7571(2) 0.31800(12) 0.0239(5) Uani d . 1 . . C
  C7 0.04581(12) 0.9604(2) 0.27857(14) 0.0293(5) Uani d . 1 . . C
  C8 -0.06077(12) 0.8729(2) 0.43627(14) 0.0339(6) Uani d . 1 . . C
  H81 -0.0789 0.8531 0.4972 0.038(6) Uiso d R 1 . . H
  H82 -0.0571 0.9834 0.4247 0.040(6) Uiso d R 1 . . H
  H83 -0.1093 0.8282 0.3998 0.041(6) Uiso d R 1 . . H
  C9 0.19166(14) 0.4845(2) 0.51830(14) 0.0347(6) Uani d . 1 . . C
  H91 0.1490 0.4597 0.5660 0.069(8) Uiso d R 1 . . H
  H92 0.2042 0.3876 0.4879 0.063(7) Uiso d R 1 . . H
  H93 0.2506 0.5135 0.5446 0.074(8) Uiso d R 1 . . H
  C10 0.21870(14) 0.7935(2) 0.23223(13) 0.0353(6) Uani d . 1 . . C
  H101 0.2330 0.9033 0.2288 0.075(8) Uiso d R 1 . . H
  H102 0.2751 0.7322 0.2297 0.060(7) Uiso d R 1 . . H
  H103 0.1822 0.7610 0.1815 0.063(8) Uiso d R 1 . . H
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
  O1 0.0406(9) 0.0211(8) 0.0814(12) -0.0074(7) -0.0240(8) 0.0106(8)
  N1 0.0354(10) 0.0228(10) 0.0396(11) 0.0015(8) -0.0116(9) 0.0050(9)
  C1 0.0213(10) 0.0169(10) 0.0296(12) -0.0025(8) -0.0051(9) -0.0013(9)
  C2 0.0215(11) 0.0199(11) 0.0313(12) -0.0023(8) -0.0021(9) -0.0053(9)
  C3 0.0294(12) 0.0250(11) 0.0227(11) -0.0058(9) 0.0021(9) -0.0021(9)
  C4 0.0250(11) 0.0215(11) 0.0241(11) -0.0031(9) -0.0064(9) -0.0024(9)
  C5 0.0205(11) 0.0206(11) 0.0325(12) 0.0022(9) -0.0019(9) -0.0029(10)
  C6 0.0239(11) 0.0209(10) 0.0269(11) -0.0030(9) -0.0015(9) -0.0009(9)
  C7 0.0209(11) 0.0258(11) 0.0411(13) -0.0001(9) -0.0025(10) 0.0028(10)
  C8 0.0245(12) 0.0329(13) 0.0443(16) -0.0005(10) 0.0015(11) -0.0023(10)
  C9 0.0379(14) 0.0317(13) 0.0344(13) 0.0005(11) -0.0050(11) 0.0036(11)
  C10 0.0338(13) 0.0366(14) 0.0355(14) 0.0037(11) 0.0059(11) 0.0072(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C7 . 1.238(2) y
  N1 C7 . 1.331(2) y
  N1 H1N . 0.90 ?
  N1 H2N . 0.90 ?
  C1 C2 . 1.396(2) ?
  C1 C6 . 1.403(2) ?
  C1 C7 . 1.498(2) y
  C2 C3 . 1.393(2) ?
  C2 C8 . 1.511(2) ?
  C3 C4 . 1.389(2) ?
  C3 H3 . 0.96 ?
  C4 C5 . 1.389(2) ?
  C4 C9 . 1.507(2) ?
  C5 C6 . 1.392(2) ?
  C5 H5 . 0.96 ?
  C6 C10 . 1.514(2) ?
  C8 H81 . 0.96 ?
  C8 H82 . 0.96 ?
  C8 H83 . 0.96 ?
  C9 H91 . 0.96 ?
  C9 H92 . 0.96 ?
  C9 H93 . 0.96 ?
  C10 H101 . 0.96 ?
  C10 H102 . 0.96 ?
  C10 H103 . 0.96 ?
_cod_database_code 2013753