#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010408.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_2010408
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  123
_journal_page_last  125
_publ_section_title
;
2'-Hydroxy-2-methoxychalcone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Wallet, J-C.'
  'Molins, E.'
  'Miravitlles, C.'
_chemical_formula_sum  'C16 H14 O3'
_chemical_formula_weight  254.29
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  3.9920(10)
_cell_length_b  24.356(2)
_cell_length_c  13.0710(10)
_cell_angle_alpha  90
_cell_angle_beta  90.550(10)
_cell_angle_gamma  90
_cell_volume  1270.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.328
_refine_ls_R_factor_obs  0.043
_refine_ls_wR_factor_obs  0.055
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .7846(3) .00206(5) .61359(8)
  O2' .2986(4) .26565(5) .42282(9)
  O9 .5629(4) .17902(5) .49489(9)
  C1 .9127(4) .01692(6) .70660(10)
  C1M .7839(5) -.05434(7) .58620(10)
  C2 1.0446(4) -.02037(6) .77700(10)
  C3 1.1633(4) -.00150(7) .86980(10)
  C4 1.1515(4) .05326(7) .89410(10)
  C5 1.0243(4) .09025(6) .82450(10)
  C6 .9015(4) .07334(6) .72940(10)
  C7 .7670(4) .11179(6) .65390(10)
  C8 .6740(4) .16292(6) .66850(10)
  C9 .5409(4) .19616(6) .58370(10)
  C1' .3767(4) .24953(6) .60410(10)
  C2' .2610(4) .28166(6) .52130(10)
  C3' .1023(4) .33128(7) .53900(10)
  C4' .0576(4) .34956(6) .63690(10)
  C5' .1724(5) .31915(7) .71970(10)
  C6' .3298(4) .26968(6) .70280(10)
  H2 1.048(4) -.0571(6) .7590(10)
  H3 1.269(4) -.0296(7) .9150(10)
  H4 1.224(4) .0640(7) .9600(10)
  H5 1.034(4) .1299(6) .8390(10)
  H7 .733(5) .0990(8) .5840(10)
  H8 .693(4) .1770(6) .7330(10)
  H11 1.014(5) -.0696(8) .5850(10)
  H12 .648(4) -.0742(6) .6390(10)
  H13 .656(5) -.0541(8) .5190(10)
  H2' .415(5) .2329(8) .428(2)
  H3' .035(4) .3521(7) .4780(10)
  H4' -.070(4) .3825(7) .649(7)
  H5' .135(4) .3339(6) .7900(10)
  H6' .408(3) .2486(6) .7560(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.363(2) yes
  O1 C1M . . 1.419(2) yes
  O2' C2' . . 1.354(2) yes
  O9 C9 . . 1.238(2) yes
  C1 C2 . . 1.393(2) yes
  C1 C6 . . 1.407(2) yes
  C2 C3 . . 1.377(2) yes
  C3 C4 . . 1.372(2) yes
  C4 C5 . . 1.373(2) yes
  C5 C6 . . 1.395(2) yes
  C6 C7 . . 1.459(2) yes
  C7 C8 . . 1.314(2) yes
  C8 C9 . . 1.468(2) yes
  C9 C1' . . 1.481(2) yes
  C1' C2' . . 1.410(2) yes
  C1' C6' . . 1.395(2) yes
  C2' C3' . . 1.385(2) yes
  C3' C4' . . 1.368(2) yes
  C4' C5' . . 1.386(2) yes
  C5' C6' . . 1.378(2) yes
  O2' H2' . . 0.93(2) no
  C1M H11 . . 0.99(2) no
  C1M H12 . . 1.00(2) no
  C1M H13 . . 1.01(2) no
  C2 H2 . . 0.930(10)
  no
  C3 H3 . . 1.00(2) no
  C4 H4 . . 0.950(10)
  no
  C5 H5 . . 0.99(2) no
  C7 H7 . . 0.98(2) no
  C8 H8 . . 0.910(10)
  no
  C3' H3' . . 0.98(2) no
  C4' H4' . . 0.96(2) no
  C5' H5' . . 1.00(2) no
  C6' H6' . . 0.920(10)
  no