2-[(<i>E</i>)-(5-Amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-chlorophenol
Fun, Hoong-Kun; Kia, Reza; Raithby, Paul R.; Acta Crystallographica Section E 64 (2008) o1411–o1412; doi:10.1107/S1600536808020023

data_2219177
_publ_section_title
2-[(<i>E</i>)-(5-Amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-chlorophenol
_journal_coeditor_code           TK2279
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1411
_journal_page_last               o1412
_journal_paper_doi               10.1107/S1600536808020023
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C27 H19 Cl N4 O'
_chemical_formula_moiety         'C27 H19 Cl N4 O'
_chemical_formula_sum            'C27 H19 Cl N4 O'
_chemical_formula_weight         450.91
_chemical_name_systematic
;
2-[(<i>E</i>)-(5-Amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-chlorophenol
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 92.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8728(11)
_cell_length_b                   7.3068(4)
_cell_length_c                   12.5632(6)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.9
_cell_volume                     2098.32(18)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.062
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25593
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         0.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0879P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                4118
_reflns_number_total             6180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2279.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219177
_cod_database_fobs_code          2219177