Crystal structure and Hirshfeld surface analysis of (±)-<i>N</i>'-(2-hydroxy-3-methoxybenzylidene)-2-(4-isobutylphenyl)propionohydrazide
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abdel-Rahman, Laila H.; Abdel-Hameed, Mohamed; Albayati, Mustafa R.; Al-Taif, Elham A.; Acta Crystallographica Section E 78 (2022) 860–863; doi:10.1107/S2056989022007605

data_2244139
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (+-)-<i>N</i>'-(2-hydroxy-3-methoxybenzylidene)-2-(4-isobutylphenyl)propionohydrazide
;
_journal_coeditor_code           TX2052
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              860
_journal_page_last               863
_journal_paper_doi               10.1107/S2056989022007605
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C21 H26 N2 O3'
_chemical_formula_moiety         'C21 H26 N2 O3'
_chemical_formula_sum            'C21 H26 N2 O3'
_chemical_formula_weight         354.44
_chemical_name_systematic
(+-)-<i>N</i>'-(2-Hydroxy-3-methoxybenzylidene)-2-(4-isobutylphenyl)propionohydrazide
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.042(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5241(7)
_cell_length_b                   10.0718(5)
_cell_length_c                   13.2710(7)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      72.4317
_cell_measurement_theta_min      5.5295
_cell_volume                     1926.69(17)
_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
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38584
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.425
_diffrn_reflns_theta_min         5.529
_diffrn_source                   'INCOATEC I\mS micro----focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.6940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3400
_reflns_number_total             3758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2052sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244139
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              79524
_shelx_res_checksum              63898
_cod_database_fobs_code 2244139