#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012421.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_2012421
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o26
_journal_page_last  o28
_publ_section_title
;
4-[3-(3,4-Dimethoxyphenyl)prop-2-enoyl]phenyl methacrylate and
4-[3-(2-bromophenyl)prop-2-enoyl]phenyl methacrylate
;
loop_
_publ_author_name
  'Jeyabharathi, A.'
  'Ponnuswamy, M. N.'
  'Nanjundan, S.'
  'Fun, Hoong-Kun'
  'Suchada Chantrapromma'
  'Usman, Anwar'
  'Razak, Ibrahim Abdul'
_chemical_formula_moiety  'C19 H15 Br O3'
_chemical_formula_sum  'C19 H15 Br O3'
_chemical_formula_iupac  'C19 H15 Br O3'
_chemical_formula_weight  371.22
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.5272(3)
_cell_length_b  10.1940(4)
_cell_length_c  11.5780(4)
_cell_angle_alpha  96.2270(10)
_cell_angle_beta  98.4280(10)
_cell_angle_gamma  108.7630(10)
_cell_volume  820.54(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.502
_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
  Br1  -.40576(6)  -.15977(4)  -.03665(4)  .0564(2) Uani d . 1 . . Br
  O1  .2418(4)  -.0783(4)  .1754(3)  .0716(10) Uani d . 1 . . O
  O2  .8047(4)  -.1698(4)  .5954(3)  .0610(8) Uani d . 1 . . O
  O3  .8349(5)  -.3662(4)  .5073(3)  .0698(9) Uani d . 1 . . O
  C1  -.4797(5)  -.2994(4)  .0605(3)  .0404(8) Uani d . 1 . . C
  C2  -.6723(6)  -.3763(5)  .0457(4)  .0533(10) Uani d . 1 . . C
  H2A  -.7599  -.3597  -.0112  .064 Uiso calc R 1 . . H
  C3  -.7355(6)  -.4774(5)  .1147(4)  .0575(11) Uani d . 1 . . C
  H3A  -.8648  -.5300  .1038  .069 Uiso calc R 1 . . H
  C4  -.6045(6)  -.4998(5)  .2003(4)  .0559(11) Uani d . 1 . . C
  H4A  -.6457  -.5674  .2476  .067 Uiso calc R 1 . . H
  C5  -.4135(6)  -.4222(4)  .2153(3)  .0458(9) Uani d . 1 . . C
  H5A  -.3276  -.4378  .2740  .055 Uiso calc R 1 . . H
  C6  -.3438(5)  -.3211(4)  .1458(3)  .0378(8) Uani d . 1 . . C
  C7  -.1388(5)  -.2422(4)  .1599(3)  .0416(8) Uani d . 1 . . C
  H7A  -.1024  -.1881  .1020  .050 Uiso calc R 1 . . H
  C8  -.0002(5)  -.2395(4)  .2455(3)  .0459(9) Uani d . 1 . . C
  H8A  -.0300  -.2907  .3061  .055 Uiso calc R 1 . . H
  C9  .2024(5)  -.1559(4)  .2467(4)  .0436(9) Uani d . 1 . . C
  C10  .3567(5)  -.1671(4)  .3382(3)  .0384(8) Uani d . 1 . . C
  C11  .3250(6)  -.2649(4)  .4151(3)  .0472(9) Uani d . 1 . . C
  H11A  .2020  -.3271  .4112  .057 Uiso calc R 1 . . H
  C12  .4750(6)  -.2705(5)  .4973(4)  .0548(10) Uani d . 1 . . C
  H12A  .4539  -.3372  .5472  .066 Uiso calc R 1 . . H
  C13  .6548(5)  -.1763(4)  .5039(3)  .0455(9) Uani d . 1 . . C
  C14  .6911(6)  -.0798(5)  .4292(4)  .0526(10) Uani d . 1 . . C
  H14A  .8146  -.0177  .4345  .063 Uiso calc R 1 . . H
  C15  .5430(5)  -.0756(4)  .3463(4)  .0501(10) Uani d . 1 . . C
  H15A  .5674  -.0107  .2948  .060 Uiso calc R 1 . . H
  C16  .8803(5)  -.2743(4)  .5912(3)  .0424(9) Uani d . 1 . . C
  C17 1.0245(5)  -.2530(4)  .7005(3)  .0445(9) Uani d D 1 . . C
  C18 1.0487(7)  -.1542(5)  .7963(4)  .0649(13) Uani d D 1 . . C
  H18A 1.1360  -.1466  .8646  .078 Uiso calc R 1 . . H
  H18C  .9780  -.0943  .7933  .078 Uiso calc R 1 . . H
  C19 1.1292(7)  -.3521(5)  .6967(4)  .0631(12) Uani d D 1 . . C
  H19A 1.2521  -.3104  .7482  .095 Uiso calc R 1 . . H
  H19B 1.1461  -.3741  .6172  .095 Uiso calc R 1 . . H
  H19C 1.0581  -.4367  .7222  .095 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
  Br1  .0533(3)  .0556(3)  .0546(3)  .0156(2)  -.0086(2)  .0209(2)
  O1  .0464(18)  .086(2)  .089(2)  .0188(17)  .0099(17)  .057(2)
  O2  .0484(17)  .065(2)  .0609(18)  .0271(15)  -.0204(14)  -.0057(15)
  O3  .078(2)  .084(2)  .0485(17)  .0455(19)  -.0129(15)  -.0075(16)
  C1  .041(2)  .042(2)  .0356(18)  .0154(16)  -.0013(16)  .0040(15)
  C2  .039(2)  .068(3)  .046(2)  .017(2)  -.0062(17)  .0045(19)
  C3  .038(2)  .070(3)  .052(2)  .006(2)  .0011(19)  .007(2)
  C4  .049(3)  .061(3)  .053(2)  .010(2)  .011(2)  .014(2)
  C5  .043(2)  .051(2)  .044(2)  .0174(18)  .0034(17)  .0136(17)
  C6  .0357(19)  .040(2)  .0367(18)  .0158(16)  .0009(15)  .0028(14)
  C7  .036(2)  .045(2)  .046(2)  .0169(17)  .0038(16)  .0141(16)
  C8  .0336(19)  .057(2)  .048(2)  .0141(17)  .0045(17)  .0190(17)
  C9  .038(2)  .049(2)  .049(2)  .0206(18)  .0060(17)  .0143(17)
  C10  .0318(18)  .040(2)  .044(2)  .0152(15)  .0027(16)  .0059(15)
  C11  .0347(19)  .054(2)  .051(2)  .0133(17)  -.0001(17)  .0174(18)
  C12  .047(2)  .064(3)  .053(2)  .020(2)  -.0016(19)  .020(2)
  C13  .039(2)  .051(2)  .043(2)  .0211(18)  -.0087(17)  .0000(17)
  C14  .031(2)  .052(3)  .066(3)  .0085(18)  -.0025(19)  .008(2)
  C15  .038(2)  .050(2)  .060(2)  .0118(18)  .0071(19)  .0163(18)
  C16  .0311(18)  .049(2)  .046(2)  .0106(16)  .0043(16)  .0163(17)
  C17  .0332(19)  .052(2)  .042(2)  .0053(17)  .0003(16)  .0166(17)
  C18  .064(3)  .067(3)  .054(3)  .026(2)  -.017(2)  -.001(2)
  C19  .059(3)  .079(3)  .056(3)  .036(2)  -.003(2)  .013(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
  Br1 C1 . 1.903(4) yes
  O1 C9 . 1.207(5) yes
  O2 C16 . 1.359(5) yes
  O2 C13 . 1.410(5) yes
  O3 C16 . 1.199(5) yes
  C1 C2 . 1.383(6) ?
  C1 C6 . 1.403(5) ?
  C2 C3 . 1.379(7) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.383(6) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.375(6) ?
  C4 H4A .  .9300 ?
  C5 C6 . 1.393(5) ?
  C5 H5A .  .9300 ?
  C6 C7 . 1.468(5) ?
  C7 C8 . 1.320(5) yes
  C7 H7A .  .9300 ?
  C8 C9 . 1.486(5) ?
  C8 H8A .  .9300 ?
  C9 C10 . 1.495(5) ?
  C10 C11 . 1.395(5) ?
  C10 C15 . 1.395(5) ?
  C11 C12 . 1.386(6) ?
  C11 H11A .  .9300 ?
  C12 C13 . 1.370(6) ?
  C12 H12A .  .9300 ?
  C13 C14 . 1.368(6) ?
  C14 C15 . 1.376(6) ?
  C14 H14A .  .9300 ?
  C15 H15A .  .9300 ?
  C16 C17 . 1.487(5) ?
  C17 C18 . 1.363(4) ?
  C17 C19 . 1.469(4) ?
  C18 H18A .  .9300 ?
  C18 H18C .  .9300 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
_cod_database_code 2012421