A series of three (<i>E</i>)-2-alkylidene-1,4-di-<i>p</i>-tosyl-1,2,3,4-tetrahydroquinoxaline compounds
Banerjee, Surajit; Mukherjee, Alok K.; Mukhopadhyay, Rupa; Kundu, Nitya G.; Welch, Alan J.; Acta Crystallographica Section C 57 (2001) 861–864; doi:10.1107/S0108270101006588

data_2012106
_publ_section_title
;
 A series of three
 (<i>E</i>)-2-alkylidene-1,4-di-<i>p</i>-tosyl-1,2,3,4-tetrahydroquinoxaline
 compounds
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              861
_journal_page_last               864
_journal_paper_doi               10.1107/S0108270101006588
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C29 H25 Cl N2 O4 S2'
_chemical_formula_sum            'C29 H25 Cl N2 O4 S2'
_chemical_formula_weight         565.08
_chemical_melting_point          418.0(10)
_chemical_name_common
2-[(4-chlorophenyl)methylidene]-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline
_chemical_name_systematic
;
2-[(4-chlorophenyl)methylidene]-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.863(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5361(10)
_cell_length_b                   24.040(3)
_cell_length_c                   10.6146(10)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      3.39
_cell_volume                     2682.4(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'SHELXL97 and PARST 95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN 88 (Debaerdemaeker et al., 1988)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .951
_diffrn_measured_fraction_theta_max .951
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0500
_diffrn_reflns_av_sigmaI/netI    .0969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .337
_exptl_absorpt_correction_T_max  .910
_exptl_absorpt_correction_T_min  .866
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .28
_refine_diff_density_max         .229
_refine_diff_density_min         -.197
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .956
_refine_ls_R_factor_all          .1208
_refine_ls_R_factor_gt           .0493
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1084
_reflns_number_gt                2437
_reflns_number_total             4509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1466.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '418(1) K' was changed to '418.0(10)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '418(1) K' was changed to '418.0(10)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012106
_cod_database_fobs_code          2012106