Disorder in methyl 4-(3,5-dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-iodo-5-methylbenzoate
Suchada Chantrapromma; Hoong-Kun Fun; Ibrahim Abdul Razak; Nisakorn Saewon; Chatchanok Karalai; Chanita Ponglimanont; Kan Chantrapromma; Acta Crystallographica Section E 57 (2001) o1047–o1049; doi:10.1107/S1600536801016774

data_2200697
_publ_section_title
;
 Disorder in methyl
 4-(3,5-dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-iodo-5-methylbenzoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1047
_journal_page_last               o1049
_journal_paper_doi               10.1107/S1600536801016774
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H19 I O7'
_chemical_formula_moiety         'C18 H19 I O7'
_chemical_formula_sum            'C18 H19 I O7'
_chemical_formula_weight         474.23
_chemical_name_systematic
;Methyl
 4-(3,5-dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-iodo-5-methylbenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.2530(10)
_cell_angle_beta                 87.8720(10)
_cell_angle_gamma                82.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8878(3)
_cell_length_b                   10.6008(2)
_cell_length_c                   11.2792(3)
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.04
_cell_volume                     933.16(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .932
_diffrn_measured_fraction_theta_max .932
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0808
_diffrn_reflns_av_sigmaI/netI    .1335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5044
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  .7433
_exptl_absorpt_correction_T_min  .5711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.462
_refine_diff_density_min         -.652
_refine_ls_extinction_coef       .098(11)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .982
_refine_ls_R_factor_all          .1138
_refine_ls_R_factor_gt           .0881
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1141P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2257
_reflns_number_gt                2039
_reflns_number_total             3302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6103.cif
_cod_data_source_block           I
_cod_database_code               2200697
_cod_database_fobs_code          2200697