Design, synthesis and spectroscopic and structural characterization of novel <i>N</i>-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology
Çakmak, Şükriye; Aycan, Tuğba; Öztürk, Filiz; Veyisoğlu, Aysel; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622008257

data_2022653
_publ_section_title
;
 Design, synthesis and spectroscopic and structural characterization of
 novel <i>N</i>-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT,
 Hirshfeld surface analysis, antimicrobial activity, molecular docking and
 toxicology
;
_journal_coeditor_code           ZO3025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622008257
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C16 H17 N O4'
_chemical_formula_moiety         'C16 H17 N O4'
_chemical_formula_sum            'C16 H17 N O4'
_chemical_formula_weight         287.30
_chemical_name_systematic
;
<i>N</i>-(2-Hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7134(5)
_cell_length_b                   15.9685(11)
_cell_length_c                   13.3879(8)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.97
_cell_volume                     1431.73(17)
_computing_cell_refinement
;
SAINT (Bruker, 1998)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012), ORTEP-3 (Farrugia, 2012) and Mercury
(Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXTL (Bruker, 2006)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0379
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.181
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_refine_ls_R_factor_gt           0.0531
_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^)+(0.0737P)^2^+0.3634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                2474
_reflns_number_total             3533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3025sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022653
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_cod_database_fobs_code 2022653