Ethyl 2-(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)acetate
Abad, Nadeem; El Bakri, Youness; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x180519–; doi:10.1107/S2414314618005199

data_1549349
_publ_section_title
;
 Ethyl 2-(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)acetate
;
_journal_coeditor_code           VM4035
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180519
_journal_paper_doi               10.1107/S2414314618005199
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C18 H16 N2 O3'
_chemical_formula_moiety         'C18 H16 N2 O3'
_chemical_formula_sum            'C18 H16 N2 O3'
_chemical_formula_weight         308.33
_chemical_name_systematic
;
Ethyl 2-(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)acetate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.9230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1710(5)
_cell_length_b                   4.90120(10)
_cell_length_c                   16.9492(5)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.3988
_cell_measurement_theta_min      2.4329
_cell_volume                     1508.64(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016) and <i>CELL_NOW</i> (Sheldrick,
2008<i>a</i>)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>)
;
_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      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  0.0304
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19783
_diffrn_reflns_theta_full        72.300
_diffrn_reflns_theta_max         72.393
_diffrn_reflns_theta_min         2.433
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.238
_refine_ls_extinction_coef       0.0050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         19783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0459P)^2^+0.2438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                14579
_reflns_number_total             19783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4035sup1.cif
_cod_data_source_block           I
_cod_database_code               1549349
_cod_database_fobs_code          1549349
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              34766
_shelx_res_checksum              59794