<i>N</i>-(4-Bromo-2-nitrophenyl)-<i>N</i>-methyl-<i>N</i>'-(quinolin-4-ylmethylene)hydrazine
Sema Öztürk; Mehmet Akkurt; Ercan Aydemír; Hoong-Kun Fun; Acta Crystallographica Section E 59 (2003) o488–o489; doi:10.1107/S1600536803005348

data_2202066
_publ_section_title
<i>N</i>-(4-Bromo-2-nitrophenyl)-<i>N</i>-methyl-<i>N</i>'-(quinolin-4-ylmethylene)hydrazine
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o488
_journal_page_last               o489
_journal_paper_doi               10.1107/S1600536803005348
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H13 Br1 N4 O2'
_chemical_formula_moiety         'C17 H13 Br1 N4 O2'
_chemical_formula_sum            'C17 H13 Br N4 O2'
_chemical_formula_weight         385.22
_chemical_name_systematic
;
N-(4-Bromo-2-nitrophenyl)-N-methyl-N'-(quinolin-4-ylmethylene)hydrazine
;
_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           'WinGX routine CIF-UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.641(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7415(11)
_cell_length_b                   6.9924(6)
_cell_length_c                   17.9671(15)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     1582.6(2)
_computing_cell_refinement       'SAINT (Siemens,1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9585
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0291P)^2^+1.2305P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1982
_reflns_number_total             3858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H13 Br1 N4 O2'
_cod_database_code               2202066