6-Chloro-1,4-diethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione
El Janati, Ali; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar; IUCrData 2 (2017) x171052–; doi:10.1107/S2414314617010525

data_1546587
_publ_section_title
;
 6-Chloro-1,4-diethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione
;
_journal_coeditor_code           HB4159
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171052
_journal_paper_doi               10.1107/S2414314617010525
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C12 H13 Cl N2 O2'
_chemical_formula_moiety         'C12 H13 Cl N2 O2'
_chemical_formula_sum            'C12 H13 Cl N2 O2'
_chemical_formula_weight         252.69
_chemical_name_systematic
;
6-Chloro-1,4-diethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.621(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6454(8)
_cell_length_b                   12.0415(5)
_cell_length_c                   15.1149(9)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.36
_cell_measurement_theta_min      3.51
_cell_volume                     2403.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4349
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.296
_diffrn_reflns_theta_min         4.901
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0765P)^2^+0.5895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                1944
_reflns_number_total             2291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4159sup1.cif
_cod_data_source_block           I
_cod_database_code               1546587
_cod_database_fobs_code          1546587
_shelx_hkl_checksum              25001
_shelx_res_checksum              22082
_shelxl_version_number           2014/6