Crystal structure and Hirshfeld surface analysis of dimethyl 4-hy-droxy-5,4'-dimethyl-2'-(toluene-4-sulfonyl-amino)-biphenyl-2,3-di-carboxyl-ate.
Guliyeva, Narmina A.; Burkin, Gleb M.; Annadurdyyeva, Selbi; Khrustalev, Victor N.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 62–66; doi:10.1107/S205698902301071X

data_2022982
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of dimethyl
 4-hy-droxy-5,4'-dimethyl-2'-(toluene-4-sulfonyl-amino)-biphenyl-2,3-di-carboxyl-ate.
;
_journal_coeditor_code           JY2041
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              62
_journal_page_last               66
_journal_paper_doi               10.1107/S205698902301071X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C25 H25 N O7 S'
_chemical_formula_moiety         'C25 H25 N O7 S'
_chemical_formula_sum            'C25 H25 N O7 S'
_chemical_formula_weight         483.52
_chemical_name_common
;
Dimethyl
4-hydroxy-5,4'-dimethyl-2'-(toluene-4-sulfonylamino)biphenyl-2,3-dicarboxylate
;
_chemical_name_systematic
;
Dimethyl 4-hydroxy-5,4'-dimethyl-2'-{[(4-methylphenyl)sulfonyl]amino}biphenyl-\
2,3-dicarboxylate
;
_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
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.4092(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.52978(9)
_cell_length_b                   18.87277(12)
_cell_length_c                   10.63916(7)
_cell_measurement_reflns_used    26913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.767
_cell_measurement_theta_min      4.398
_cell_volume                     2372.88(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
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CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
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CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
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PLATON (Spek, 2020)
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_computing_structure_refinement
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<i>SHELXL2016/6</i> (Sheldrick, 2015b)
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_computing_structure_solution
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<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.784
_diffrn_reflns_theta_min         3.740
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
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;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       0.00097(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0419P)^2^+1.2070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                4842
_reflns_number_total             5051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2041sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022982.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022982
_cod_database_fobs_code          2022982
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.795
_shelx_hkl_checksum              19950
_shelx_res_checksum              68145
_shelxl_version_number           .2013