Two (<i>E</i>)-2-arylidene-1,4-di-<i>p</i>-tosyl-1,2,3,4-tetrahydroquinoxaline compounds: supramolecular frameworks built with C—H···O and C—H···π(arene) hydrogen bonds and π–π stacking interactions
Soumen Ghosh; Rupa Mukhopadhyay; Madeleine Helliwell; Alok K. Mukherjee; Acta Crystallographica Section C 63 (2007) o496–o500; doi:10.1107/S0108270107032234

data_2016111
_publ_section_title
;
 Two
 (<i>E</i>)-2-arylidene-1,4-di-<i>p</i>-tosyl-1,2,3,4-tetrahydroquinoxaline
 compounds: supramolecular frameworks built with
 C---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds and \p--\p
 stacking interactions
;
_journal_coeditor_code           SK3138
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o496
_journal_page_last               o500
_journal_paper_doi               10.1107/S0108270107032234
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C31 H28 N2 O6 S2'
_chemical_formula_moiety         'C31 H28 N2 O6 S2'
_chemical_formula_sum            'C31 H28 N2 O6 S2'
_chemical_formula_weight         588.67
_chemical_melting_point          441
_chemical_name_systematic
;
(E)-methyl
2-[(1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxalin-2-ylidene)methyl]benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                101.0930(10)
_cell_angle_beta                 103.928(2)
_cell_angle_gamma                91.248(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1431(7)
_cell_length_b                   11.7721(4)
_cell_length_c                   11.8879(9)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.38
_cell_volume                     1348.55(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SMART
_computing_molecular_graphics
;
ORTEP-3 for Windows (Version 1.06; Farrugia, 1997) and CAMERON (Watkin
<i>et al.</i>,  1993)
;
_computing_publication_material  'SHELXL97 and PARST 95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.8966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.9284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                4153
_reflns_number_total             4625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3138.cif
_cod_data_source_block           III
_cod_database_code               2016111
_cod_database_fobs_code          2016111