<i>N</i>'-Phenyl-<i>N</i>'-[3-(2,4,5-triphenyl-2,5-dihydro-1<i>H</i>-pyrazol-3-yl)quinoxalin-2-yl]benzohydrazide
Ramli, Youssef; Karrouchi, Khalid; Essassi, El Mokhtar; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) o1320–o1321; doi:10.1107/S1600536813020035

data_2238421
_publ_contact_author
;
Khalid karrouchi
Laboratoire National de Contr\^ole des M\'edicaments, D M P, Minist\`ere de
la Sant\'e, Madinat Al Irnane, BP 6206, Rabat, Morocco
;
_publ_section_title
;
 <i>N</i>'-Phenyl-<i>N</i>'-[3-(2,4,5-triphenyl-2,5-dihydro-1<i>H</i>-pyrazol-3-yl)quinoxalin-2-yl]benzohydrazide
;
_journal_coeditor_code           RZ5080
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1320
_journal_page_last               o1321
_journal_paper_doi               10.1107/S1600536813020035
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C42 H32 N6 O'
_chemical_formula_moiety         'C42 H32 N6 O'
_chemical_formula_sum            'C42 H32 N6 O'
_chemical_formula_weight         636.74
_chemical_name_systematic
<i>N</i>'-Phenyl-<i>N</i>'-[3-(2,4,5-triphenyl-2,5-dihydro-1<i>H</i>-pyrazol-3-yl)quinoxalin-2-yl]benzohydrazide
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0127(3)
_cell_length_b                   19.4679(5)
_cell_length_c                   15.2083(4)
_cell_measurement_reflns_used    8306
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.74
_cell_volume                     3418.09(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39727
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.186
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0478P)^2^+0.4886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                4919
_reflns_number_total             8306
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238421
_cod_database_fobs_code          2238421