Crystal structure of 1-ethyl-3-(2-oxo-1,3-dithiol-4-yl)quinoxalin-2(1<i>H</i>)-one
Chrysochos, Nicolas; Schulzke, Carola; Acta Crystallographica Section E 74 (2018) 901–904; doi:10.1107/S2056989018007892

data_2242522
_publ_section_title
;
 Crystal structure of
 1-ethyl-3-(2-oxo-1,3-dithiol-4-yl)quinoxalin-2(1<i>H</i>)-one
;
_journal_coeditor_code           KQ2022
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              901
_journal_page_last               904
_journal_paper_doi               10.1107/S2056989018007892
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C13 H10 N2 O2 S2'
_chemical_formula_moiety         'C13 H10 N2 O2 S2'
_chemical_formula_sum            'C13 H10 N2 O2 S2'
_chemical_formula_weight         290.35
_chemical_name_systematic
;
1-Ethyl-3-(2-oxo-1,3-dithiol-4-yl)quinoxalin-2(1<i>H</i>)-one
;
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.531(6)
_cell_length_b                   4.8522(10)
_cell_length_c                   20.861(4)
_cell_measurement_reflns_used    10798
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      53.5
_cell_measurement_theta_min      3.4
_cell_volume                     2460.4(10)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2010)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2010)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2010)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury  (Macrae et al., 2006)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2013) and Mercury  (Macrae et al.,, 2006)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10078
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.734
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red32 and X-Shape; Stoe & Cie, 2010)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0557P)^2^+1.3022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2052
_reflns_number_total             2599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            kq2022sup1.cif
_cod_data_source_block           I
_cod_database_code               2242522
_cod_database_fobs_code          2242522
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              12220
_shelx_res_checksum              52879