Structural investigation of <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide
Dey, Dhananjay; Shruti, I.; Chopra, Deepak; Mohan, T. P.; Acta Crystallographica Section E 77 (2021) 277–281; doi:10.1107/S2056989021001900

data_2243756
_publ_section_title
;
 Structural investigation of
 <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and
 <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide
;
_journal_coeditor_code           DJ2021
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              277
_journal_page_last               281
_journal_paper_doi               10.1107/S2056989021001900
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C21 H16 F N3 O3 S'
_chemical_formula_moiety         'C21 H16 F N3 O3 S'
_chemical_formula_sum            'C21 H16 F N3 O3 S'
_chemical_formula_weight         409.43
_chemical_name_systematic
;
<i>N</i>-[2-(4-Fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide
;
_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     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.136(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3849(13)
_cell_length_b                   7.7063(6)
_cell_length_c                   13.9216(10)
_cell_measurement_reflns_used    10485
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.15
_cell_volume                     1941.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020),
WinGX (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31160
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.646
_diffrn_reflns_theta_min         2.251
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plates
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0531P)^2^+0.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2753
_reflns_number_total             4460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2021sup1.cif
_cod_data_source_block           A1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243756
_cod_database_fobs_code          2243756
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              54892
_shelx_res_checksum              28002