Methyl 2-hydroxy-4-iodobenzoate
Kimble, Marten J.; Myers, Shea D.; Benedict, Jason B.; IUCrData 9 (2024) x240394–; doi:10.1107/S2414314624003948

data_1571674
_publ_section_title
;
 Methyl 2-hydroxy-4-iodobenzoate
;
_journal_coeditor_code           HB4468
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240394
_journal_paper_doi               10.1107/S2414314624003948
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C8 H7 I O3'
_chemical_formula_moiety         'C8 H7 I O3'
_chemical_formula_sum            'C8 H7 I O3'
_chemical_formula_weight         278.04
_chemical_name_systematic
;
Methyl 2-hydroxy-4-iodobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.744(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3286(8)
_cell_length_b                   21.334(4)
_cell_length_c                   9.2941(16)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    90.00
_cell_measurement_theta_max      34.14
_cell_measurement_theta_min      2.91
_cell_volume                     856.4(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23320
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.100
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    3.701
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3315
_reflns_number_total             3651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4468.cif
_cod_data_source_block           I
_cod_database_code               1571674
_shelx_estimated_absorpt_t_min   0.156
_shelx_estimated_absorpt_t_max   0.930
_shelx_hkl_checksum              23569
_shelx_res_checksum              73258