Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate
Missioui, Mohcine; Mague, Joel T.; El Fal, Mohammed; Taoufik, Jamal; Essassi, El Mokhtar; Ramli, Youssef; IUCrData 2 (2017) x171763–; doi:10.1107/S2414314617017631

data_1548794
_publ_section_title
;
 Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate
;
_journal_coeditor_code           SJ4148
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171763
_journal_paper_doi               10.1107/S2414314617017631
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C13 H14 N2 O2 S'
_chemical_formula_moiety         'C13 H14 N2 O2 S'
_chemical_formula_sum            'C13 H14 N2 O2 S'
_chemical_formula_weight         262.32
_chemical_name_systematic
;
Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                93.4120(10)
_cell_angle_beta                 94.5640(10)
_cell_angle_gamma                103.0500(10)
_cell_formula_units_Z            2
_cell_length_a                   4.8078(3)
_cell_length_b                   7.7314(4)
_cell_length_c                   17.8011(10)
_cell_measurement_reflns_used    7128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1974
_cell_measurement_theta_min      2.3028
_cell_volume                     640.50(6)
_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>SHELXL2016/6</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12471
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0715P)^2^+0.0147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2989
_reflns_number_total             3429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4148sup1.cif
_cod_data_source_block           I
_cod_database_code               1548794
_cod_database_fobs_code          1548794
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              44832
_shelx_res_checksum              34487