2,6-Dibromo-3,4,5-trimethoxybenzoic acid
Meurer, Florian; Dimova, Tanya; Bodensteiner, Michael; Kolev, Iliyan; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023007831

data_2022861
_publ_section_title
;
 2,6-Dibromo-3,4,5-trimethoxybenzoic acid
;
_journal_coeditor_code           JY2033
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007831
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C10 H10 Br2 O5'
_chemical_formula_moiety         'C10 H10 Br2 O5'
_chemical_formula_sum            'C10 H10 Br2 O5'
_chemical_formula_weight         369.995
_chemical_name_common
;
2,6-Dibromo-3,4,5-trimethoxybenzoic acid
;
_chemical_name_systematic
;
2,6-Dibromo-3,4,5-trimethoxybenzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.009(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4047(9)
_cell_length_b                   7.1107(3)
_cell_length_c                   16.8997(13)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      28.8050
_cell_measurement_theta_min      3.1290
_cell_volume                     1310.54(16)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)
;
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;
CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)
;
_computing_molecular_graphics
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Olex2 1.5-alpha (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>olex2.refine</i> 1.5-alpha (Bourhis <i>et al.</i>,  2015),
<i>NoSpherA2</i> (Kleemiss <i>et al.</i>,  2021)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100.00(12)
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_diffrn_detector_area_resol_mean 5.2548
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_min         3.13
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             718.856
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.2481
_refine_diff_density_min         -1.4830
_refine_ls_goodness_of_fit_ref   1.0578
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_refine_ls_matrix_type           full
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_refine_ls_number_parameters     218
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.0470
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+3.4625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2254
_reflns_number_total             3245
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jy2033sup1.cif
_cod_data_source_block           I
_cod_database_code               2022861
_cod_database_fobs_code 2022861