Synthesis and crystal structure of (E)-1-benzyl-3-(4-methoxystyryl)quinoxalin-2(1H)-one, C24H20N2O2
Missioui, Mohcine; Essassi, El Mokhtar; Mague, Joel T.; Ramli, Youssef; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1323–1325; doi:10.1515/ncrs-2020-0300

data_8105456
_publ_section_title
;
 Synthesis and crystal structure of
 (E)-1-benzyl-3-(4-methoxystyryl)quinoxalin-2(1H)-one, C24H20N2O2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1323
_journal_page_last               1325
_journal_paper_doi               10.1515/ncrs-2020-0300
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C24 H20 N2 O2'
_chemical_formula_sum            'C24 H20 N2 O2'
_chemical_formula_weight         368.42
_chemical_melting_point          375
_chemical_name_systematic
;
(<i>E</i>)-1-benzyl-3-(4-methoxystyryl)quinoxalin-
2(1<i>H</i>)-one
;
_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   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 118.990(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1713(3)
_cell_length_b                   17.7718(5)
_cell_length_c                   10.9852(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.5035
_cell_measurement_theta_min      4.5250
_cell_volume                     1907.67(9)
_computing_cell_refinement       'SAINT, Ver 8.40A [1]'
_computing_data_collection       'APEX3 [1]'
_computing_data_reduction        'SAINT, Ver 8.40A [1]'
_computing_molecular_graphics    'DIAMOND 4.0 [4]'
_computing_publication_material  'SHELXL 2018/3 [3]'
_computing_structure_refinement  'SHELXL 2018/3 [3]'
_computing_structure_solution    'SHELXT/5 [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14266
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         72.496
_diffrn_reflns_theta_min         4.525
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.279
_exptl_transmission_factor_max   0.806
_exptl_transmission_factor_min   0.740
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0265(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL 2018/3'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0870P)^2^+0.2556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3032
_reflns_number_total             3708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0300_suppl.cif
_cod_data_source_block           JTM1246_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105456
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.838
_iucr_geom_hbonds_special_details
;
Cg1 and Cg4 are, respectively, the centroids of the 
C1/C6/N1/C7/C8/N2 and CC18...C23 rings.
;