3-Ethylsulfonyl-2-phenylquinoxaline 1,4-dioxide
Fa-Qin Jiang; Yong-Zhou Hu; Acta Crystallographica Section E 62 (2006) o649–o650; doi:10.1107/S1600536806001498

data_2208098
_publ_section_title
;
 3-Ethylsulfonyl-2-phenylquinoxaline 1,4-dioxide
;
_journal_coeditor_code           IS6179
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o649
_journal_page_last               o650
_journal_paper_doi               10.1107/S1600536806001498
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H14 N2 O4 S'
_chemical_formula_moiety         'C16 H14 N2 O4 S'
_chemical_formula_sum            'C16 H14 N2 O4 S'
_chemical_formula_weight         330.36
_chemical_name_systematic
;
3-Ethylsulfonyl-2-phenylquinoxaline 1,4-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.415(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.261(5)
_cell_length_b                   8.573(4)
_cell_length_c                   17.898(7)
_cell_measurement_reflns_used    11903
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1524.9(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14375
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3489
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0009Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                2423
_reflns_number_total             3489
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is6179.cif
_cod_data_source_block           I
_cod_original_cell_volume        1524.9(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208098
_cod_database_fobs_code          2208098