data_2012420
_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  'C21 H20 O5'
_chemical_formula_sum  'C21 H20 O5'
_chemical_formula_iupac  'C21 H20 O5'
_chemical_formula_weight  352.37
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.381(2)
_cell_length_b  20.813(2)
_cell_length_c  13.881(2)
_cell_angle_alpha  90.00
_cell_angle_beta  109.680(10)
_cell_angle_gamma  90.00
_cell_volume  3640.0(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.286
_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
  C1  .48118(16)  .16042(10)  .11251(15)  .0637(5) Uani d . 1 . . C
  C10  -.07604(15)  .06351(10)  .11849(14)  .0613(5) Uani d . 1 . . C
  O5  .49370(12)  .04848(7)  .11396(13)  .0766(4) Uani d . 1 . . O
  C3  .32772(16)  .09852(9)  .10879(15)  .0608(5) Uani d . 1 . . C
  H3  .2951  .0590  .1082  .073 Uiso calc R 1 . . H
  C2  .43169(16)  .10073(9)  .11195(15)  .0613(5) Uani d . 1 . . C
  O4  .58327(12)  .15740(7)  .11380(14)  .0803(5) Uani d . 1 . . O
  C4  .27059(16)  .15542(9)  .10639(15)  .0636(5) Uani d . 1 . . C
  C9  -.01194(16)  .11840(10)  .10340(16)  .0682(5) Uani d . 1 . . C
  O2  -.26290(13)  -.08349(9)  .17100(11)  .0855(5) Uani d . 1 . . O
  C13  -.19997(17)  -.03308(12)  .15513(15)  .0694(5) Uani d . 1 . . C
  C17  -.32525(15)  -.14995(9)  .27588(17)  .0662(5) Uani d . 1 . . C
  C8  .09742(16)  .10715(10)  .10483(15)  .0651(5) Uani d . 1 . . C
  H8  .1227  .0653  .1078  .078 Uiso calc R 1 . . H
  C16  -.25796(16)  -.09516(10)  .26773(16)  .0665(5) Uani d . 1 . . C
  C15  -.16951(17)  .07756(12)  .13748(17)  .0737(6) Uani d . 1 . . C
  H15  -.1904  .1202  .1377  .088 Uiso calc R 1 . . H
  O1  -.04908(14)  .17312(8)  .09273(17)  .1000(6) Uani d . 1 . . O
  C7  .16029(17)  .15598(10)  .10187(16)  .0672(5) Uani d . 1 . . C
  H7  .1293  .1964  .0961  .081 Uiso calc R 1 . . H
  C11  -.04766(16)  -.00037(10)  .11653(15)  .0656(5) Uani d . 1 . . C
  H11  .0141  -.0107  .1033  .079 Uiso calc R 1 . . H
  O3  -.20585(16)  -.06307(9)  .33833(13)  .0983(6) Uani d . 1 . . O
  C20  .44644(19)  -.01285(10)  .1069(2)  .0784(6) Uani d . 1 . . C
  H20A  .4981  -.0453  .1092  .118 Uiso calc R 1 . . H
  H20B  .3883  -.0161  .0436  .118 Uiso calc R 1 . . H
  H20C  .4208  -.0188  .1631  .118 Uiso calc R 1 . . H
  C5  .32143(18)  .21358(10)  .10825(18)  .0714(5) Uani d . 1 . . C
  H5  .2848  .2516  .1077  .086 Uiso calc R 1 . . H
  C19  -.3193(2)  -.16732(11)  .3809(2)  .0808(6) Uani d . 1 . . C
  H19A  -.3531  -.2081  .3799  .121 Uiso calc R 1 . . H
  H19B  -.3546  -.1351  .4071  .121 Uiso calc R 1 . . H
  H19C  -.2462  -.1700  .4239  .121 Uiso calc R 1 . . H
  C6  .42588(18)  .21615(10)  .11093(17)  .0719(6) Uani d . 1 . . C
  H6  .4585  .2557  .1117  .086 Uiso calc R 1 . . H
  C14  -.23157(17)  .02958(13)  .15588(17)  .0776(6) Uani d . 1 . . C
  H14  -.2938  .0395  .1686  .093 Uiso calc R 1 . . H
  C18  -.38625(19)  -.18055(12)  .1917(2)  .0881(7) Uani d . 1 . . C
  H18A  -.4282  -.2150  .1974  .106 Uiso calc R 1 . . H
  H18B  -.3866  -.1674  .1276  .106 Uiso calc R 1 . . H
  C21  .6354(2)  .21722(12)  .1145(2)  .0877(7) Uani d . 1 . . C
  H21A  .7059  .2095  .1138  .132 Uiso calc R 1 . . H
  H21B  .6392  .2408  .1751  .132 Uiso calc R 1 . . H
  H21C  .5963  .2417  .0552  .132 Uiso calc R 1 . . H
  C12  -.10995(18)  -.04891(11)  .13405(16)  .0705(5) Uani d . 1 . . C
  H12  -.0911  -.0917  .1316  .085 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
  C1  .0659(11)  .0603(11)  .0645(12)  -.0067(9)  .0217(9)  .0041(9)
  C10  .0554(10)  .0722(12)  .0520(10)  .0076(9)  .0124(8)  .0071(8)
  O5  .0688(9)  .0556(8)  .1095(12)  -.0026(6)  .0353(8)  -.0002(7)
  C3  .0652(11)  .0557(10)  .0615(11)  -.0059(8)  .0214(9)  .0025(8)
  C2  .0665(11)  .0555(10)  .0619(11)  -.0016(8)  .0216(9)  .0018(8)
  O4  .0705(9)  .0656(9)  .1086(12)  -.0092(7)  .0351(8)  .0071(8)
  C4  .0681(12)  .0617(11)  .0599(11)  -.0002(9)  .0200(9)  .0040(9)
  C9  .0654(11)  .0675(12)  .0693(12)  .0137(10)  .0195(9)  .0131(10)
  O2  .0815(10)  .1059(12)  .0691(9)  -.0348(9)  .0254(8)  -.0158(8)
  C13  .0623(11)  .0908(15)  .0520(11)  -.0138(10)  .0152(9)  -.0061(10)
  C17  .0547(10)  .0593(11)  .0897(15)  .0040(8)  .0310(10)  -.0089(10)
  C8  .0643(11)  .0659(12)  .0646(12)  .0069(9)  .0209(9)  .0086(9)
  C16  .0594(11)  .0746(13)  .0665(12)  -.0033(9)  .0226(9)  -.0085(10)
  C15  .0591(11)  .0815(14)  .0784(14)  .0144(10)  .0202(10)  .0080(11)
  O1  .0795(10)  .0739(11)  .1498(18)  .0194(8)  .0429(11)  .0263(10)
  C7  .0686(12)  .0651(12)  .0671(12)  .0078(9)  .0219(10)  .0074(9)
  C11  .0607(11)  .0759(13)  .0620(11)  .0039(9)  .0230(9)  .0017(9)
  O3  .1109(13)  .1109(13)  .0701(10)  -.0475(11)  .0266(9)  -.0144(9)
  C20  .0723(13)  .0567(12)  .1021(17)  -.0018(10)  .0238(12)  .0013(11)
  C5  .0789(14)  .0558(11)  .0797(14)  .0039(10)  .0271(11)  .0043(10)
  C19  .0787(14)  .0681(13)  .1035(18)  .0066(11)  .0411(13)  .0042(12)
  C6  .0788(14)  .0579(11)  .0785(14)  -.0111(10)  .0259(11)  .0021(10)
  C14  .0559(11)  .1020(18)  .0739(14)  .0020(11)  .0204(10)  -.0010(12)
  C18  .0767(14)  .0794(15)  .113(2)  -.0158(12)  .0383(14)  -.0282(14)
  C21  .0797(15)  .0717(14)  .116(2)  -.0169(11)  .0388(14)  .0087(13)
  C12  .0728(13)  .0740(13)  .0655(12)  -.0033(10)  .0243(10)  -.0035(10)
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 O4 . 1.362(3) yes
  C1 C6 . 1.372(3) ?
  C1 C2 . 1.407(3) ?
  C10 C11 . 1.386(3) ?
  C10 C15 . 1.393(3) ?
  C10 C9 . 1.485(3) ?
  O5 C2 . 1.363(2) yes
  O5 C20 . 1.413(2) yes
  C3 C2 . 1.378(3) ?
  C3 C4 . 1.404(3) ?
  C3 H3 .  .9300 ?
  O4 C21 . 1.426(3) yes
  C4 C5 . 1.385(3) ?
  C4 C7 . 1.456(3) ?
  C9 O1 . 1.231(2) yes
  C9 C8 . 1.475(3) yes
  O2 C16 . 1.344(3) yes
  O2 C13 . 1.408(3) yes
  C13 C14 . 1.372(3) ?
  C13 C12 . 1.372(3) ?
  C17 C18 . 1.340(3) ?
  C17 C19 . 1.477(3) ?
  C17 C16 . 1.481(3) ?
  C8 C7 . 1.329(3) ?
  C8 H8 .  .9300 ?
  C16 O3 . 1.197(2) yes
  C15 C14 . 1.377(3) ?
  C15 H15 .  .9300 ?
  C7 H7 .  .9300 ?
  C11 C12 . 1.382(3) ?
  C11 H11 .  .9300 ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C20 H20C .  .9600 ?
  C5 C6 . 1.387(3) ?
  C5 H5 .  .9300 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C6 H6 .  .9300 ?
  C14 H14 .  .9300 ?
  C18 H18A .  .9300 ?
  C18 H18B .  .9300 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C12 H12 .  .9300 ?