#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012509.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_2012509
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o76
_journal_page_last  o77
_publ_section_title
;
Methyl 3-(4-methoxyphenyl)propenoate
;
loop_
_publ_author_name
  'Bujak, Maciej'
  'Zaleski, Jacek'
  'Prezhdo, Victor'
  'Uspenskiy, Boris'
_chemical_formula_moiety  'C11 H12 O3'
_chemical_formula_sum  'C11 H12 O3'
_chemical_formula_iupac  'C11 H12 O3'
_chemical_formula_weight  192.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  6.2030(10)
_cell_length_b  7.2590(10)
_cell_length_c  22.657(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1020.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.251
_diffrn_ambient_temperature  295(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
  C1  -.0668(3)  .2458(2)  .50348(9)  .0431(4) Uani d . 1 . . C
  C2  .0402(3)  .1621(3)  .45595(10)  .0466(4) Uani d . 1 . . C
  H2  .1769  .1035  .4624  .056 Uiso d R 1 . . H
  C3  -.0479(3)  .1632(3)  .40043(9)  .0462(4) Uani d . 1 . . C
  H3  .0277  .1050  .3685  .055 Uiso d R 1 . . H
  C4  -.2457(3)  .2475(2)  .38988(8)  .0433(4) Uani d . 1 . . C
  C5  -.3555(3)  .3301(3)  .43624(9)  .0474(4) Uani d . 1 . . C
  H5  -.4917  .3893  .4296  .057 Uiso d R 1 . . H
  C6  -.2663(3)  .3262(3)  .49212(10)  .0484(4) Uani d . 1 . . C
  H6  -.3446  .3806  .5242  .058 Uiso d R 1 . . H
  C7  .0232(4)  .2545(3)  .56295(10)  .0514(5) Uani d . 1 . . C
  H7  -.0708  .2986  .5935  .062 Uiso d R 1 . . H
  C8  .2204(4)  .2083(4)  .57921(10)  .0555(5) Uani d . 1 . . C
  H8  .3175  .1571  .5506  .067 Uiso d R 1 . . H
  C9  .2935(4)  .2336(3)  .64031(11)  .0609(6) Uani d . 1 . . C
  C10  .5926(7)  .2157(6)  .70424(17)  .0968(11) Uani d . 1 . . C
  H101  .7431  .1847  .7034  .116 Uiso d R 1 . . H
  H102  .5759  .3411  .7168  .116 Uiso d R 1 . . H
  H103  .5189  .1356  .7312  .116 Uiso d R 1 . . H
  C11  -.5128(5)  .3305(5)  .31932(13)  .0731(7) Uani d . 1 . . C
  H111  -.5441  .3147  .2781  .088 Uiso d R 1 . . H
  H112  -.6277  .2789  .3424  .088 Uiso d R 1 . . H
  H113  -.4994  .4594  .3280  .088 Uiso d R 1 . . H
  O1  .1843(4)  .2841(4)  .68057(10)  .1010(8) Uani d . 1 . . O
  O2  .5012(4)  .1950(4)  .64563(10)  .0849(6) Uani d . 1 . . O
  O3  -.3167(3)  .2403(2)  .33326(8)  .0558(4) Uani d . 1 . . O
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
  C1  .0481(9)  .0401(9)  .0411(9)  -.0011(7)  .0047(7)  .0003(6)
  C2  .0433(8)  .0450(9)  .0516(10)  .0049(7)  .0043(8)  -.0019(7)
  C3  .0478(10)  .0458(9)  .0451(10)  .0034(7)  .0080(8)  -.0035(7)
  C4  .0444(8)  .0430(8)  .0425(9)  -.0035(7)  .0012(8)  .0015(7)
  C5  .0432(9)  .0487(10)  .0504(10)  .0054(7)  .0024(8)  -.0009(8)
  C6  .0462(9)  .0498(10)  .0492(10)  .0061(7)  .0091(8)  -.0050(7)
  C7  .0561(11)  .0553(12)  .0429(11)  .0036(8)  .0048(8)  -.0008(8)
  C8  .0583(12)  .0656(10)  .0426(10)  .0025(10)  .0010(9)  -.0018(9)
  C9  .0661(14)  .0702(14)  .0463(12)  .0037(11)  -.0040(10)  -.0024(9)
  C10  .094(2)  .129(3)  .0670(19)  .016(2)  -.0303(17)  -.0189(19)
  C11  .0621(13)  .101(2)  .0564(14)  .0122(13)  -.0104(11)  -.0007(14)
  O1  .0865(15)  .169(2)  .0480(11)  .0227(15)  .0013(10)  -.0200(12)
  O2  .0747(12)  .1230(16)  .0569(11)  .0195(11)  -.0162(10)  -.0228(11)
  O3  .0568(8)  .0668(9)  .0439(8)  .0049(7)  -.0025(6)  -.0022(6)
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
  C1 C2 . 1.403(3) y
  C1 C6 . 1.392(3) y
  C1 C7 . 1.460(3) y
  C2 C3 . 1.372(3) y
  C3 C4 . 1.391(3) y
  C4 C5 . 1.388(3) y
  C4 O3 . 1.357(2) y
  C5 C6 . 1.382(3) y
  C7 C8 . 1.321(3) y
  C8 C9 . 1.468(3) y
  C9 O1 . 1.194(3) y
  C9 O2 . 1.324(3) y
  C10 O2 . 1.452(4) y
  C11 O3 . 1.418(3) y
  C2 H2 .  .9600 ?
  C3 H3 .  .9600 ?
  C5 H5 .  .9600 ?
  C6 H6 .  .9600 ?
  C7 H7 .  .9600 ?
  C8 H8 .  .9600 ?
  C10 H101 .  .9600 ?
  C10 H102 .  .9600 ?
  C10 H103 .  .9600 ?
  C11 H111 .  .9600 ?
  C11 H112 .  .9600 ?
  C11 H113 .  .9600 ?