2-(3-Methyl-2-oxoquinoxalin-1-yl)-N-(4-methylphenyl)acetamide
Missioui, Mohcine; Alsubari, Abdulsalam; Mague, Joel T.; Essassi, El Mokhtar; Ramli, Youssef; IUCrData 8 (2023) x230357–; doi:10.1107/S2414314623003577

data_1568933
_publ_section_title
;
 2-(3-Methyl-2-oxoquinoxalin-1-yl)-N-(4-methylphenyl)acetamide
;
_journal_coeditor_code           VM4060
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230357
_journal_paper_doi               10.1107/S2414314623003577
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C18 H17 N3 O2'
_chemical_formula_moiety         'C18 H17 N3 O2'
_chemical_formula_sum            'C18 H17 N3 O2'
_chemical_formula_weight         307.34
_chemical_name_systematic
;
2-(3-Methyl-2-oxoquinoxalin-1-yl)-<i>N</i>-(4-methylphenyl)acetamide
;
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 116.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2935(7)
_cell_length_b                   4.6933(2)
_cell_length_c                   18.7498(7)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      72.455
_cell_measurement_theta_min      4.722
_cell_volume                     1524.59(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Bruker, 2021)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        72.550
_diffrn_reflns_theta_max         72.599
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0668P)^2^+0.6811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                4844
_reflns_number_total             5971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568933
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              13972
_shelx_res_checksum              98048