#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011752.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_2011752
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  172
_journal_page_last  173
_publ_section_title
;
N,N'-Bis(methoxycarbonylmethyl)terephthalamide
;
loop_
_publ_author_name
  'Armelin, Elaine'
  'Escudero, Encarnacion'
  'Campos, Lourdes'
  'Puiggali, Jordi'
_chemical_formula_sum  'C14 H16 N2 O6'
_chemical_formula_weight  308.29
_chemical_melting_point  435
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
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  8.9889(10)
_cell_length_b  4.977(2)
_cell_length_c  16.790(4)
_cell_angle_alpha  90
_cell_angle_beta  90.900(10)
_cell_angle_gamma  90
_cell_volume  751.1(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.363
_diffrn_ambient_temperature  293(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
  O3  .86488(14)  .1651(2)  .68138(8)  .0442(5) Uani d . 1 . . O
  C4  .86983(15)  .3965(3)  .65560(10)  .0275(5) Uani d . 1 . . C
  N1  .80684(14)  .6007(2)  .69587(9)  .0356(5) Uani d . 1 . . N
  H1  .8075  .7609  .6767  .043 Uiso calc R 1 . . H
  C6 1.04855(16)  .2899(3)  .54652(9)  .0287(5) Uani d . 1 . . C
  H6 1.0814  .1469  .5778  .034 Uiso calc R 1 . . H
  C5  .93734(15)  .4582(3)  .57553(9)  .0243(5) Uani d . 1 . . C
  O1  .78791(14)  .3036(4)  .88695(9)  .0692(6) Uani d . 1 . . O
  C3  .73784(18)  .5470(4)  .77195(11)  .0422(6) Uani d . 1 . . C
  H3A  .6629  .4083  .7650  .051 Uiso calc R 1 . . H
  H3B  .6885  .7084  .7902  .051 Uiso calc R 1 . . H
  C7 1.11225(15)  .3297(3)  .47158(10)  .0309(5) Uani d . 1 . . C
  H7 1.1866  .2156  .4538  .037 Uiso calc R 1 . . H
  C2  .8477(2)  .4595(3)  .83286(12)  .0389(6) Uani d . 1 . . C
  O2  .97471(16)  .5213(4)  .83301(13)  .0818(7) Uani d . 1 . . O
  C1  .8864(3)  .1853(7)  .9437(2)  .0984(11) Uani d . 1 . . C
  H1A  .9622  .0868  .9166  .148 Uiso calc R 1 . . H
  H1B  .8319  .0654  .9773  .148 Uiso calc R 1 . . H
  H1C  .9317  .3236  .9757  .148 Uiso calc 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
  O3  .0731(9)  .0092(7)  .0506(9)  .0031(5)  .0120(7)  .0038(5)
  C4  .0314(8)  .0080(8)  .0431(10)  -.0008(6)  .0020(6)  .0020(6)
  N1  .0501(9)  .0093(8)  .0476(10)  .0035(6)  .0067(7)  .0039(6)
  C6  .0341(9)  .0107(9)  .0411(10)  .0002(5)  -.0080(7)  .0047(6)
  C5  .0302(8)  .0032(8)  .0391(10)  -.0029(5)  -.0072(7)  -.0016(5)
  O1  .0528(9)  .0955(14)  .0595(10)  -.0118(7)  .0076(7)  .0431(9)
  C3  .0476(10)  .0260(11)  .0531(12)  .0090(7)  .0101(9)  -.0032(8)
  C7  .0322(9)  .0120(8)  .0484(10)  .0052(6)  -.0031(7)  -.0003(7)
  C2  .0419(10)  .0248(10)  .0502(12)  -.0081(7)  .0063(7)  -.0010(7)
  O2  .0559(11)  .0897(15)  .0993(16)  -.0219(8)  -.0177(9)  .0370(12)
  C1  .0812(17)  .136(3)  .0779(19)  .0207(17)  -.0022(15)  .047(2)
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
  O3 C4 . 1.232(2) no
  C4 N1 . 1.350(2) no
  C4 C5 . 1.515(2) no
  N1 C3 . 1.454(2) no
  N1 H1 .  .8600 ?
  C6 C5 . 1.398(2) no
  C6 C7 . 1.405(2) no
  C6 H6 .  .9300 ?
  C5 C7 3_766 1.388(2) no
  O1 C2 . 1.316(2) no
  O1 C1 . 1.418(3) no
  C3 C2 . 1.476(3) no
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C7 C5 3_766 1.389(2) no
  C7 H7 .  .9300 ?
  C2 O2 . 1.183(2) no
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C1 H1C .  .9600 ?