2,5-Bis{[({-})-(<i>S</i>)-1-(4-bromophenyl)ethyl]iminomethyl}thiophene
Mendoza, Angel; Bernès, Sylvain; Hernández-Téllez, Guadalupe; Portillo-Moreno, Oscar; Gutiérrez, René; Acta Crystallographica Section E 70 (2014) o345–; doi:10.1107/S1600536814003651

data_2239417
_publ_section_title
;
 2,5-Bis{[({-})-(<i>S</i>)-1-(4-bromophenyl)ethyl]iminomethyl}thiophene
;
_journal_coeditor_code           IS5340
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o345
_journal_paper_doi               10.1107/S1600536814003651
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H20 Br2 N2 S'
_chemical_formula_moiety         'C22 H20 Br2 N2 S'
_chemical_formula_sum            'C22 H20 Br2 N2 S'
_chemical_formula_weight         504.27
_chemical_melting_point          420
_chemical_name_systematic
;
2,5-Bis{[(--)-(<i>S</i>)-1-(4-bromophenyl)ethyl]iminomethyl}thiophene
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.536(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.5329(15)
_cell_length_b                   5.9762(5)
_cell_length_c                   7.5944(5)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.231
_cell_measurement_theta_min      4.35
_cell_volume                     1101.11(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6101
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.046
_diffrn_reflns_theta_min         2.971
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.5241
_exptl_crystal_size_mid          0.1542
_exptl_crystal_size_min          0.0614
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.348
_refine_ls_abs_structure_details
;
Flack (1983), 914 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.0296P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1630
_reflns_number_total             2107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5340sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2239417
_cod_database_fobs_code          2239417
_shelx_res_checksum              11896