2-Methyl-4-[(4-methylphenyl)amino]benzoic acid
He, Fang; Long, Sihui; IUCrData 10 (2025) x250455–; doi:10.1107/S2414314625004559

data_1574769
_publ_section_title
;
 2-Methyl-4-[(4-methylphenyl)amino]benzoic acid
;
_journal_coeditor_code           HB4493
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250455
_journal_paper_doi               10.1107/S2414314625004559
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C15 H15 N O2'
_chemical_formula_moiety         'C15 H15 N O2'
_chemical_formula_sum            'C15 H15 N O2'
_chemical_formula_weight         241.28
_chemical_name_systematic
;
2-Methyl-4-[(4-methylphenyl)amino]benzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.722(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4180(5)
_cell_length_b                   9.9205(3)
_cell_length_c                   15.2137(5)
_cell_measurement_reflns_used    6313
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.7610
_cell_measurement_theta_min      5.2090
_cell_volume                     2465.58(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.5-ac5-024 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-ac5-024 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015aa)
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8217
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.761
_diffrn_reflns_theta_min         5.216
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0739P)^2^+1.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2168
_reflns_number_total             2419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4493.cif
_cod_data_source_block           I
_cod_original_cell_volume        2465.58(12)
_cod_database_code               1574769
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.868
_shelx_hkl_checksum              90019
_shelx_res_checksum              39016