data_2200133
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o266
_journal_page_last  o268
_publ_section_title
;
3-Hydroxy-1-(2-hydroxy-3,4-dimethoxyphenyl)-2-methylpropanone
;
loop_
_publ_author_name
  'Azim, Abul'
  'Errington, William'
  'Parmar, Virinder S.'
_chemical_formula_moiety  'C12 H16 O5'
_chemical_formula_sum  'C12 H16 O5'
_chemical_formula_iupac  'C12 H16 O5'
_chemical_formula_weight  240.25
_chemical_melting_point  343
_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  20.9568(12)
_cell_length_b  10.6129(6)
_cell_length_c  14.7853(9)
_cell_angle_alpha  90.00
_cell_angle_beta  134.586(3)
_cell_angle_gamma  90.00
_cell_volume  2342.0(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.363
_diffrn_ambient_temperature  200(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
  O1  .23471(6)  .10151(9)  .38188(9)  .0397(2) Uani d . 1 . . O
  O2  .11909(7)  -.04825(11)  .42363(10)  .0491(3) Uani d . 1 . . O
  H2  .1717(16)  -.009(2)  .489(2)  .093(7) Uiso d . 1 . . H
  O3  .25689(6)  .33737(10)  .40202(9)  .0387(2) Uani d . 1 . . O
  H3  .2690(12)  .2572(19)  .4132(17)  .063(6) Uiso d . 1 . . H
  O4  .18555(6)  .56909(8)  .33589(9)  .0394(2) Uani d . 1 . . O
  O5  .00860(6)  .60420(9)  .14341(9)  .0415(3) Uani d . 1 . . O
  C1  .15183(8)  .11280(12)  .29649(12)  .0319(3) Uani d . 1 . . C
  C2  .09563(9)  -.00657(12)  .23933(12)  .0362(3) Uani d . 1 . . C
  H2A  .0318  .0158  .1885  .043 Uiso calc R 1 . . H
  C3  .12836(10)  -.09810(13)  .34392(13)  .0414(3) Uani d . 1 . . C
  H3A  .0938  -.1775  .3050  .050 Uiso calc R 1 . . H
  H3B  .1922  -.1181  .3962  .050 Uiso calc R 1 . . H
  C4  .10196(12)  -.06568(14)  .15105(15)  .0518(4) Uani d . 1 . . C
  H4A  .0840  -.0035  .0876  .078 Uiso calc R 1 . . H
  H4B  .0622  -.1390  .1081  .078 Uiso calc R 1 . . H
  H4C  .1638  -.0923  .2011  .078 Uiso calc R 1 . . H
  C5  .20792(10)  .62533(14)  .27336(15)  .0490(4) Uani d . 1 . . C
  H5A  .2502  .6946  .3253  .073 Uiso calc R 1 . . H
  H5B  .1535  .6580  .1905  .073 Uiso calc R 1 . . H
  H5C  .2355  .5620  .2614  .073 Uiso calc R 1 . . H
  C6  -.08524(9)  .62789(14)  .03954(14)  .0458(4) Uani d . 1 . . C
  H6A  -.0960  .7190  .0288  .069 Uiso calc R 1 . . H
  H6B  -.1181  .5891  .0571  .069 Uiso calc R 1 . . H
  H6C  -.1059  .5918  -.0384  .069 Uiso calc R 1 . . H
  C1'  .11061(8)  .23794(12)  .25137(11)  .0310(3) Uani d . 1 . . C
  C2'  .16641(8)  .34630(12)  .30908(11)  .0309(3) Uani d . 1 . . C
  C3'  .12957(8)  .46679(12)  .27187(11)  .0326(3) Uani d . 1 . . C
  C4'  .03681(9)  .48277(12)  .17268(12)  .0339(3) Uani d . 1 . . C
  C5'  -.01932(8)  .37699(13)  .11258(12)  .0353(3) Uani d . 1 . . C
  H5'A  -.0823  .3872  .0446  .042 Uiso calc R 1 . . H
  C6'  .01772(8)  .25802(12)  .15302(12)  .0337(3) Uani d . 1 . . C
  H6'A  -.0210  .1870  .1129  .040 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
  O1  .0294(5)  .0374(5)  .0429(5)  .0009(4)  .0219(4)  -.0012(4)
  O2  .0376(6)  .0614(7)  .0420(6)  -.0113(5)  .0257(5)  -.0058(5)
  O3  .0264(5)  .0369(6)  .0410(5)  -.0031(4)  .0193(4)  -.0041(4)
  O4  .0382(5)  .0345(5)  .0397(5)  -.0092(4)  .0253(4)  -.0081(4)
  O5  .0357(5)  .0322(5)  .0436(5)  .0034(4)  .0232(5)  -.0008(4)
  C1  .0303(6)  .0351(7)  .0317(6)  -.0010(5)  .0223(6)  -.0024(5)
  C2  .0325(7)  .0316(7)  .0380(7)  -.0020(5)  .0224(6)  -.0026(5)
  C3  .0389(7)  .0352(7)  .0424(7)  -.0035(6)  .0258(6)  -.0001(6)
  C4  .0619(10)  .0418(8)  .0479(8)  -.0082(7)  .0372(8)  -.0114(7)
  C5  .0492(9)  .0377(8)  .0568(9)  -.0054(6)  .0360(8)  .0036(6)
  C6  .0369(8)  .0415(8)  .0451(8)  .0098(6)  .0238(7)  .0039(6)
  C1'  .0301(6)  .0328(6)  .0302(6)  -.0015(5)  .0212(5)  -.0024(5)
  C2'  .0268(6)  .0364(7)  .0279(6)  -.0026(5)  .0186(5)  -.0033(5)
  C3'  .0315(7)  .0335(7)  .0318(6)  -.0057(5)  .0218(6)  -.0060(5)
  C4'  .0346(7)  .0340(7)  .0330(6)  .0028(5)  .0236(6)  -.0005(5)
  C5'  .0274(6)  .0383(7)  .0310(6)  -.0003(5)  .0172(5)  -.0023(5)
  C6'  .0289(6)  .0340(7)  .0320(6)  -.0045(5)  .0191(5)  -.0055(5)
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
  O1 C1 . 1.2436(15) ?
  O2 C3 . 1.4239(18) ?
  O2 H2 .  .91(2) ?
  O3 C2' . 1.3545(15) ?
  O3 H3 .  .87(2) ?
  O4 C3' . 1.3755(14) ?
  O4 C5 . 1.4280(18) ?
  O5 C4' . 1.3558(16) ?
  O5 C6 . 1.4314(16) ?
  C1 C1' . 1.4649(17) ?
  C1 C2 . 1.5194(17) ?
  C2 C3 . 1.5219(19) ?
  C2 C4 . 1.536(2) ?
  C2 H2A . 1.000 ?
  C3 H3A .  .990 ?
  C3 H3B .  .990 ?
  C4 H4A .  .980 ?
  C4 H4B .  .980 ?
  C4 H4C .  .980 ?
  C5 H5A .  .980 ?
  C5 H5B .  .980 ?
  C5 H5C .  .980 ?
  C6 H6A .  .980 ?
  C6 H6B .  .980 ?
  C6 H6C .  .980 ?
  C1' C6' . 1.4054(17) ?
  C1' C2' . 1.4202(17) ?
  C2' C3' . 1.3919(18) ?
  C3' C4' . 1.3987(17) ?
  C4' C5' . 1.4022(18) ?
  C5' C6' . 1.3794(18) ?
  C5' H5'A .  .950 ?
  C6' H6'A .  .950 ?