Crystal structure of 4-[(4-methyl-benz-yl)-oxy]-<i>N</i>'-(4-nitro-benzyl-idene)benzohydrazide: a new hydrazone derivative.
Banna, Md Hasan Al; Sheikh, Md Chanmiya; Miyatake, Ryuta; Howlader, Md Belayet Hossain; Zangrando, Ennio; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 531–533; doi:10.1107/S2056989023003948

data_2022766
_publ_section_title
;
 Crystal structure of
 4-[(4-methyl-benz-yl)-oxy]-<i>N</i>'-(4-nitro-benzyl-idene)benzohydrazide:
 a new hydrazone derivative.
;
_journal_coeditor_code           WM5682
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              531
_journal_page_last               533
_journal_paper_doi               10.1107/S2056989023003948
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C22 H19 N3 O4'
_chemical_formula_moiety         'C22 H19 N3 O4'
_chemical_formula_sum            'C22 H19 N3 O4'
_chemical_formula_weight         389.40
_chemical_name_systematic
;
4-[(4-Methylbenzyl)oxy]-<i>N</i>'-(4-nitrobenzylidene)benzohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 96.585(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9485(8)
_cell_length_b                   5.0612(5)
_cell_length_c                   20.949(2)
_cell_measurement_reflns_used    5984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.29
_cell_volume                     942.52(16)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9086
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.957
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       platel
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.156
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 741 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.8(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0637P)^2^+0.0221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                2635
_reflns_number_total             3799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5682sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022766.cif.'
_cod_original_cell_volume        942.54(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022766
_cod_database_fobs_code          2022766
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              51020
_shelx_res_checksum              31355