<i>N</i>'-[(1<i>E</i>)-4-Bromobenzylidene]-5-phenyl-1<i>H</i>-pyrazole-3-carbohydrazide
Karrouchi, Khalid; Ramli, Youssef; Taoufik, Jamal; Radi, Smaail; Ansar, Mhammed; Mague, Joel T.; IUCrData 1 (2016) x160830–; doi:10.1107/S2414314616008300

data_1543456
_publ_section_title
;
 <i>N</i>'-[(1<i>E</i>)-4-Bromobenzylidene]-5-phenyl-1<i>H</i>-pyrazole-3-carbohydrazide
;
_journal_coeditor_code           HB4044
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160830
_journal_paper_doi               10.1107/S2414314616008300
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H13 Br N4 O'
_chemical_formula_moiety         'C17 H13 Br N4 O'
_chemical_formula_sum            'C17 H13 Br N4 O'
_chemical_formula_weight         369.22
_chemical_name_systematic
<i>N</i>'-[(1<i>E</i>)-4-Bromobenzylidene]-5-phenyl-1<i>H</i>-pyrazole-3-carbohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.0720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5151(3)
_cell_length_b                   7.17520(10)
_cell_length_c                   14.4593(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.0829
_cell_measurement_theta_min      3.0325
_cell_volume                     1511.90(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19026
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         72.077
_diffrn_reflns_theta_min         3.032
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.1336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                2704
_reflns_number_total             2958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1543456
_cod_database_fobs_code          1543456
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              73324
_shelx_res_checksum              5953