(E)-5-(4-Methoxyphenyl)-N′-(2-oxoindolin-3-ylidene)-1-phenyl-1H-pyrazole-3-carbohydrazide
Abdel-Wahab, Bakr F.; Farahat, Abdelbasset A.; Bekheit, Mohamed S.; Yousif, Emad; Kariuki, Benson M.; El-Hiti, Gamal A.; IUCrData 8 (2023) x230455–; doi:10.1107/S2414314623004558

data_1569259
_publ_section_title
;
 (E)-5-(4-Methoxyphenyl)-N&#x2032;-(2-oxoindolin-3-ylidene)-1-phenyl-1H-pyrazole-3-carbohydrazide
;
_journal_coeditor_code           HB4430
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x230455
_journal_paper_doi               10.1107/S2414314623004558
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C25 H19 N5 O3'
_chemical_formula_moiety         'C25 H19 N5 O3'
_chemical_formula_sum            'C25 H19 N5 O3'
_chemical_formula_weight         437.45
_chemical_name_systematic
(<i>E</i>)-5-(4-Methoxyphenyl)-<i>N</i>'-(2-oxoindolin-3-ylidene)-1-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 91.8380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8353(2)
_cell_length_b                   13.3587(2)
_cell_length_c                   30.3697(4)
_cell_measurement_reflns_used    14981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.8430
_cell_measurement_theta_min      4.3670
_cell_volume                     4393.62(12)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX  (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33362
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.799
_diffrn_reflns_theta_min         3.615
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Crysalispro; Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         8632
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0662P)^2^+0.4435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                6902
_reflns_number_total             8632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4430.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569259
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.912
_shelx_hkl_checksum              57756
_shelx_res_checksum              45385