Crystal structure of ethyl 2-{4-[(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
Abad, Nadeem; Missioui, Mohcine; Alsubari, Abdulsalam; Mague, Joel T.; Essassi, El Mokhtar; Ramli, Youssef; IUCrData 7 (2022) –; doi:10.1107/S2414314622006939

data_1567379
_publ_section_title
;
 Crystal structure of ethyl
 2-{4-[(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
;
_journal_coeditor_code           BX4022
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2414314622006939
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C21 H19 N5 O3'
_chemical_formula_moiety         'C21 H19 N5 O3'
_chemical_formula_sum            'C21 H19 N5 O3'
_chemical_formula_weight         389.41
_chemical_name_systematic
2-{4-[(2-Oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8585(3)
_cell_length_b                   18.0405(5)
_cell_length_c                   23.1961(7)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.3304
_cell_measurement_theta_min      3.8112
_cell_volume                     3707.0(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26694
_diffrn_reflns_theta_full        72.450
_diffrn_reflns_theta_max         72.463
_diffrn_reflns_theta_min         3.811
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.00064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL 2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0384P)^2^+1.2273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3086
_reflns_number_total             3662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1567379
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              60435
_shelx_res_checksum              52571
_cod_database_fobs_code 1567379