data_2200697
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1047
_journal_page_last  o1049
_publ_section_title
;
Disorder in
methyl 4-(3,5-dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-iodo-5-methylbenzoate
;
loop_
_publ_author_name
  'Suchada Chantrapromma'
  'Hoong-Kun Fun'
  'Ibrahim Abdul Razak'
  'Nisakorn Saewon'
  'Chatchanok Karalai'
  'Chanita Ponglimanont'
  'Kan Chantrapromma'
_chemical_formula_moiety  'C18 H19 I O7'
_chemical_formula_sum  'C18 H19 I O7'
_chemical_formula_iupac  'C18 H19 I O7'
_chemical_formula_weight  474.23
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.8878(3)
_cell_length_b  10.6008(2)
_cell_length_c  11.2792(3)
_cell_angle_alpha  62.2530(10)
_cell_angle_beta  87.8720(10)
_cell_angle_gamma  82.9530(10)
_cell_volume  933.16(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.688
_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
  I/CA  .95733(11)  .34053(11)  .19968(10)  .0688(5) Uani d PD  .569(4) A 1 I
  C18A 1.349(3)  -.115(2)  .235(2)  .0658(6) Uani d PD  .569(4) A 1 C
  H18A 1.2741  -.1285  .1841  .099 Uiso calc PR  .569(4) A 1 H
  H18B 1.3923  -.2062  .3036  .099 Uiso calc PR  .569(4) A 1 H
  H18C 1.4279  -.0668  .1759  .099 Uiso calc PR  .569(4) A 1 H
  I/CB 1.37477(17)  -.13760(17)  .20670(16)  .0658(6) Uani d PD  .43 A 2 I
  C18B 1.023(3)  .3084(18)  .210(2)  .0688(5) Uani d PD  .43 A 2 C
  H18E  .9580  .3371  .2648  .103 Uiso calc PR  .431(4) A 2 H
  H18F  .9629  .3015  .1445  .103 Uiso calc PR  .431(4) A 2 H
  H18G 1.0922  .3783  .1647  .103 Uiso calc PR  .431(4) A 2 H
  O1 1.1253(6)  .1309(6)  .1016(5)  .0604(15) Uani d . 1 . . O
  O2 1.2331(6)  .0068(6)  .7032(6)  .0684(16) Uani d . 1 . . O
  O3 1.4130(7)  -.1511(7)  .6924(6)  .0780(18) Uani d . 1 . . O
  O4 1.0851(7)  .2005(7)  .4884(6)  .0773(17) Uani d . 1 . . O
  H4A 1.1112  .1647  .5675  .116 Uiso calc R 1 . . H
  O5 1.4334(7)  -.1871(6)  .4849(6)  .0739(17) Uani d . 1 . . O
  H5A 1.4527  -.2014  .5610  .111 Uiso calc R 1 . . H
  O6 1.5512(6)  .3868(6)  -.0681(6)  .0685(16) Uani d . 1 . . O
  O7 1.1531(7)  .4092(7)  -.3599(5)  .0795(19) Uani d . 1 . . O
  C1 1.3417(8)  .2638(8)  .0172(7)  .0517(17) Uani d . 1 . . C
  H1A 1.3817  .2279  .1034  .062 Uiso calc R 1 . . H
  C2 1.4172(8)  .3582(8)  -.0945(7)  .0509(18) Uani d . 1 . . C
  C3 1.3561(8)  .4090(7)  -.2229(6)  .054(2) Uani d . 1 . . C
  H3A 1.4055  .4714  -.2976  .065 Uiso calc R 1 . . H
  C4 1.2222(8)  .3654(8)  -.2373(7)  .0507(18) Uani d . 1 . . C
  C5 1.1380(8)  .2728(8)  -.1283(7)  .0524(18) Uani d . 1 . . C
  C6 1.2067(8)  .2257(7)  -.0042(7)  .0490(17) Uani d . 1 . . C
  C7 1.1746(8)  .0907(8)  .2352(7)  .0548(19) Uani d . 1 A . C
  C8 1.1092(8)  .1682(7)  .2937(7)  .058(2) Uani d D 1 . . C
  C9 1.1534(9)  .1181(9)  .4334(8)  .0570(19) Uani d . 1 A . C
  C10 1.2600(8)  .0017(8)  .4966(7)  .0520(18) Uani d . 1 . . C
  C11 1.3229(8)  -.0736(8)  .4274(8)  .0520(18) Uani d . 1 A . C
  C12 1.2794(8)  -.0278(7)  .2948(6)  .0534(18) Uani d D 1 . . C
  C13 1.3094(9)  -.0567(9)  .6404(8)  .060(2) Uani d . 1 A . C
  C14  .9917(9)  .2348(9)  -.1461(8)  .067(2) Uani d . 1 . . C
  H14A  .9802  .2522  -.2369  .100 Uiso calc R 1 . . H
  H14B  .9122  .2922  -.1269  .100 Uiso calc R 1 . . H
  H14C  .9862  .1351  -.0863  .100 Uiso calc R 1 . . H
  C15 1.6214(10)  .5009(9)  -.1677(9)  .068(2) Uani d . 1 . . C
  H15A 1.7093  .5143  -.1300  .102 Uiso calc R 1 . . H
  H15B 1.5515  .5872  -.2018  .102 Uiso calc R 1 . . H
  H15C 1.6511  .4789  -.2394  .102 Uiso calc R 1 . . H
  C16 1.2671(12)  -.0555(12)  .8457(9)  .083(3) Uani d . 1 . . C
  H16A 1.2068  -.0011  .8824  .125 Uiso calc R 1 . . H
  H16B 1.3727  -.0536  .8591  .125 Uiso calc R 1 . . H
  H16C 1.2443  -.1530  .8897  .125 Uiso calc R 1 . . H
  C17 1.2270(12)  .5081(15)  -.4799(9)  .105(4) Uani d . 1 . . C
  H17A 1.1752  .5201  -.5583  .157 Uiso calc R 1 . . H
  H17B 1.3308  .4696  -.4793  .157 Uiso calc R 1 . . H
  H17C 1.2236  .5994  -.4808  .157 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
  I/CA  .0664(8)  .0533(7)  .0610(7)  .0064(4)  -.0118(5)  -.0072(4)
  C18A  .0814(11)  .0652(9)  .0658(10)  -.0207(7)  .0150(7)  -.0413(7)
  I/CB  .0814(11)  .0652(9)  .0658(10)  -.0207(7)  .0150(7)  -.0413(7)
  C18B  .0664(8)  .0533(7)  .0610(7)  .0064(4)  -.0118(5)  -.0072(4)
  O1  .060(3)  .074(3)  .029(3)  -.028(3)  -.001(2)  -.004(2)
  O2  .080(4)  .071(4)  .042(3)  -.008(3)  .003(2)  -.016(3)
  O3  .089(4)  .073(4)  .046(3)  -.004(3)  -.008(3)  -.006(3)
  O4  .096(4)  .079(4)  .053(4)  .016(3)  -.009(3)  -.033(3)
  O5  .087(4)  .053(3)  .058(4)  .006(3)  -.014(3)  -.008(3)
  O6  .066(4)  .063(4)  .055(3)  -.023(3)  -.007(2)  -.006(3)
  O7  .085(4)  .099(5)  .023(3)  -.023(3)  -.003(2)  .001(3)
  C1  .064(5)  .048(4)  .032(4)  -.011(3)  -.004(3)  -.008(3)
  C2  .040(4)  .055(4)  .047(4)  -.014(3)  .004(3)  -.013(3)
  C3  .066(5)  .052(4)  .025(3)  -.005(3)  .008(3)  -.003(3)
  C4  .050(4)  .054(4)  .034(4)  -.010(3)  .001(3)  -.007(3)
  C5  .053(4)  .050(4)  .042(4)  -.005(3)  .003(3)  -.012(3)
  C6  .056(5)  .042(4)  .031(3)  -.012(3)  .002(3)  -.001(3)
  C7  .062(5)  .057(5)  .033(4)  -.027(4)  .000(3)  -.005(3)
  C8  .065(5)  .052(4)  .040(4)  -.011(3)  .001(3)  -.007(3)
  C9  .064(5)  .060(5)  .043(4)  -.011(4)  .001(3)  -.018(3)
  C10  .056(4)  .050(4)  .032(4)  -.018(3)  .002(3)  -.002(3)
  C11  .044(4)  .049(4)  .055(5)  -.008(3)  .001(3)  -.017(3)
  C12  .064(5)  .052(4)  .030(4)  -.017(3)  .005(3)  -.005(3)
  C13  .061(5)  .058(5)  .043(4)  -.014(4)  -.001(3)  -.008(4)
  C14  .070(5)  .066(5)  .044(4)  -.018(4)  -.004(3)  -.006(3)
  C15  .073(5)  .057(5)  .064(5)  -.035(4)  .020(4)  -.015(4)
  C16  .088(7)  .097(7)  .043(5)  -.013(5)  -.006(4)  -.014(4)
  C17  .104(8)  .154(11)  .033(5)  -.055(7)  .007(4)  -.014(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
  I/CA C8 . 1.995(6) yes
  C18A C12 . 1.452(9) yes
  C18A H18A .  .9600 ?
  C18A H18B .  .9600 ?
  C18A H18C .  .9600 ?
  I/CB C12 . 1.958(6) yes
  C18B C8 . 1.468(10) yes
  C18B H18E .  .9600 ?
  C18B H18F .  .9600 ?
  C18B H18G .  .9600 ?
  O1 C6 . 1.398(8) ?
  O1 C7 . 1.431(8) ?
  O2 C13 . 1.308(10) ?
  O2 C16 . 1.452(10) ?
  O3 C13 . 1.209(10) ?
  O4 C9 . 1.365(10) ?
  O4 H4A .  .8200 ?
  O5 C11 . 1.365(9) ?
  O5 H5A .  .8200 ?
  O6 C2 . 1.341(9) ?
  O6 C15 . 1.407(9) ?
  O7 C4 . 1.379(9) ?
  O7 C17 . 1.465(11) ?
  C1 C6 . 1.376(10) ?
  C1 C2 . 1.402(10) ?
  C1 H1A .  .9300 ?
  C2 C3 . 1.394(10) ?
  C3 C4 . 1.369(10) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.422(10) ?
  C5 C6 . 1.385(10) ?
  C5 C14 . 1.455(11) ?
  C7 C8 . 1.345(11) ?
  C7 C12 . 1.368(10) ?
  C8 C9 . 1.461(11) ?
  C9 C10 . 1.368(11) ?
  C10 C11 . 1.414(11) ?
  C10 C13 . 1.503(10) ?
  C11 C12 . 1.394(10) ?
  C14 H14A .  .9600 ?
  C14 H14B .  .9600 ?
  C14 H14C .  .9600 ?
  C15 H15A .  .9600 ?
  C15 H15B .  .9600 ?
  C15 H15C .  .9600 ?
  C16 H16A .  .9600 ?
  C16 H16B .  .9600 ?
  C16 H16C .  .9600 ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C17 H17C .  .9600 ?