Crystal structure and Hirshfeld surface analysis of a third polymorph of 2,6-dimethoxybenzoic acid
Portalone, Gustavo; Acta Crystallographica Section E 76 (2020) 1823–1826; doi:10.1107/S2056989020014553

data_2243671
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a third polymorph of
 2,6-dimethoxybenzoic acid
;
_journal_coeditor_code           IS5548
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1823
_journal_page_last               1826
_journal_paper_doi               10.1107/S2056989020014553
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C9 H10 O4'
_chemical_formula_moiety         'C9 H10 O4'
_chemical_formula_sum            'C9 H10 O4'
_chemical_formula_weight         182.17
_chemical_name_systematic
;
2,6-Dimethoxybenzic acid.
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.526(12)
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_cell_formula_units_Z            4
_cell_length_a                   7.7574(10)
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_cell_length_c                   14.3322(19)
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.5990
_cell_measurement_theta_min      2.8614
_cell_volume                     934.3(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012)
;
_computing_publication_material
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WinGX (Farrugia, 2012)
;
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;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
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;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710689
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_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.867
_diffrn_source                   'Enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       tablets
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.122
_refine_ls_extinction_coef       0.031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015\\bbr000)
;
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                1420
_reflns_number_total             2708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5548sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243671
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_file                  {aa7f7186-5cfa-4fc3-b5fe-08a5ecbd0919}
_shelx_hkl_checksum              75874
_shelx_res_file                  {7484d5ee-3722-47f2-a075-cccd6304871d}
_shelx_res_checksum              25920
_cod_database_fobs_code 2243671