#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010406.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_2010406
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  103
_journal_page_last  104
_publ_section_title
;
1-Phenyl-3-(3,4,5-trimethoxyphenyl)-1,3-propanedione
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Wallet, J.-C.'
  'Molins, E.'
  'Miravitlles, C.'
_chemical_formula_moiety  'C18 H18 O5'
_chemical_formula_sum  'C18 H18 O5'
_chemical_formula_weight  314.34
_symmetry_cell_setting  monoclinic
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  7.4420(10)
_cell_length_b  22.709(2)
_cell_length_c  9.7380(10)
_cell_angle_alpha  90.
_cell_angle_beta  101.220(10)
_cell_angle_gamma  90.
_cell_volume  1614.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.293
_refine_ls_R_factor_obs  0.043
_refine_ls_wR_factor_obs  0.059
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O3 .1334(2) .06785(9) .4241(2)
  O4 .2521(2) .00649(7) .2282(2)
  O5 .5818(2) .02740(6) .1632(2)
  O7 .6052(2) .22436(7) .57850(10)
  O9 .8426(2) .30273(7) .57730(10)
  C1 .5638(3) .14640(10)
  .4154(2)
  C2 .3975(3) .13240(10)
  .4534(2)
  C3 .2989(3) .08470(10)
  .3944(2)
  C4 .3610(3) .05090(10)
  .2952(2)
  C5 .5291(3) .06390(10)
  .2594(2)
  C6 .6298(3) .11144(9) .3202(2)
  C7 .6627(3) .19950(10)
  .4744(2)
  C8 .8080(3) .22270(10)
  .4246(2)
  C9 .9001(3) .27430(9) .4810(2)
  C10 1.0654(3) .29570(10)
  .4341(2)
  C11 1.1497(3) .34680(10)
  .4887(2)
  C12 1.3084(4) .36570(10)
  .4473(3)
  C13 1.3836(3) .33400(10)
  .3527(3)
  C14 1.3006(3) .28350(10)
  .2958(2)
  C15 1.1415(3) .26440(10)
  .3364(2)
  C31 .0954(3) .08370(10)
  .5535(3)
  C41 .3065(4) -.05030(10)
  .2746(3)
  C51 .7515(3) .03930(10)
  .1229(3)
  H2 .348(2) .1587(8) .518(2)
  H6 .745(2) .1201(8) .294(2)
  H7 .703(3) .2620(10)
  .604(2)
  H8 .845(2) .2030(8) .344(2)
  H11 1.096(2) .3693(8) .547(2)
  H12 1.360(3) .3979(9) .489(2)
  H13 1.501(3) .3480(10)
  .344(2)
  H14 1.357(3) .2567(8) .223(2)
  H15 1.083(2) .2265(8) .292(2)
  H311 -.011(3) .0600(10)
  .555(2)
  H312 .206(3) .0740(10)
  .647(2)
  H313 .092(3) .1310(10)
  .551(2)
  H411 .206(3) -.0780(10)
  .236(2)
  H412 .436(3) -.0550(10)
  .260(2)
  H413 .312(3) -.0530(10)
  .365(2)
  H511 .764(2) .0112(9) .059(2)
  H512 .843(3) .0300(8) .195(2)
  H513 .761(3) .0780(10)
  .092(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O3 C3 1.373(3) yes
  O3 C31 1.391(3) yes
  O4 C4 1.375(3) yes
  O4 C41 1.400(3) yes
  O5 C5 1.364(3) yes
  O5 C51 1.419(3) yes
  O7 C7 1.303(3) yes
  O9 C9 1.278(3) yes
  C1 C2 1.396(3) yes
  C1 C6 1.382(3) yes
  C1 C7 1.469(3) yes
  C2 C3 1.372(3) yes
  C3 C4 1.382(3) yes
  C4 C5 1.394(3) yes
  C5 C6 1.381(3) yes
  C7 C8 1.373(3) yes
  C8 C9 1.414(3) yes
  C9 C10 1.476(3) yes
  C10 C11 1.376(3) yes
  C10 C15 1.394(3) yes
  C11 C12 1.388(4) yes
  C12 C13 1.372(4) yes
  C13 C14 1.368(4) yes
  C14 C15 1.389(3) yes
  O7 H7 1.11(2) no
  C2 H2 0.99(2) no
  C6 H6 0.96(2) no
  C8 H8 0.99(2) no
  C11 H11 0.91(2) no
  C12 H12 0.89(2) no
  C13 H13 0.95(2) no
  C14 H14 1.08(2) no
  C15 H15 1.02(2) no
  C31 H311 0.95(2) no
  C31 H312 1.12(2) no
  C31 H313 1.06(2) no
  C41 H411 0.99(2) no
  C41 H412 1.01(2) no
  C41 H413 0.88(2) no
  C51 H511 0.91(2) no
  C51 H512 0.90(2) no
  C51 H513 0.94(3) no
_cod_database_code 2010406