Crystal structure and Hirshfeld surface analysis of (2<i>Z</i>)-<i>N</i>,<i>N</i>-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide
Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Niyazova, Aytan A.; Mlowe, Sixberth; Acta Crystallographica Section E 77 (2021) 829–833; doi:10.1107/S2056989021007349

data_2243878
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>Z</i>)-<i>N</i>,<i>N</i>-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide
;
_journal_coeditor_code           HB7979
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              829
_journal_page_last               833
_journal_paper_doi               10.1107/S2056989021007349
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C16 H12 F5 N3 O'
_chemical_formula_moiety         'C16 H12 F5 N3 O'
_chemical_formula_sum            'C16 H12 F5 N3 O'
_chemical_formula_weight         357.29
_chemical_name_systematic
(2<i>Z</i>)-<i>N</i>,<i>N</i>-Dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 116.5260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0048(6)
_cell_length_b                   11.5216(4)
_cell_length_c                   17.2227(6)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.95
_cell_volume                     3374.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX3 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20072
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.860
_exptl_crystal_size_mid          0.760
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0660P)^2^+1.0984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                3075
_reflns_number_total             3619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7979sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243878
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              14301
_shelx_res_checksum              88217
_shelx_fab_checksum              16055
_cod_database_fobs_code 2243878