1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
El Bourakadi, Khadija; El Bakri, Youness; Sebhaoui, Jihad; Rayni, Ibtissam; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x171019–; doi:10.1107/S2414314617010197

data_1546659
_publ_section_title
;
 1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
;
_journal_coeditor_code           HB4157
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171019
_journal_paper_doi               10.1107/S2414314617010197
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C20 H30 N2 O2'
_chemical_formula_moiety         'C20 H30 N2 O2'
_chemical_formula_sum            'C20 H30 N2 O2'
_chemical_formula_weight         330.46
_chemical_name_systematic
;
1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.277(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.357(3)
_cell_length_b                   9.209(2)
_cell_length_c                   16.743(4)
_cell_measurement_reflns_used    2136
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.65
_cell_volume                     1891.8(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)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Bruker, 2016)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8628
_diffrn_reflns_theta_full        28.200
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         2.649
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.183
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0925P)^2^+0.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                1475
_reflns_number_total             2323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4157sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1891.9(7)
_cod_database_code               1546659
_cod_database_fobs_code          1546659
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              78991
_shelx_res_checksum              54489