Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
Pokhodylo, Nazariy T.; Slyvka, Yurii; Goreshnik, Evgeny; Lytvyn, Roman; Acta Crystallographica Section E Crystallographic Communications 77 (2021) –; doi:10.1107/S2056989021010070

data_2022482
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
;
_journal_coeditor_code           HB7985
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989021010070
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C17 H7 F8 N3 O'
_chemical_formula_moiety         'C17 H7 F8 N3 O'
_chemical_formula_sum            'C17 H7 F8 N3 O'
_chemical_formula_weight         421.26
_chemical_name_systematic
(4-Methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7605(6)
_cell_length_b                   15.0650(10)
_cell_length_c                   16.0849(9)
_cell_measurement_reflns_used    2646
_cell_measurement_temperature    150.00(12)
_cell_measurement_theta_max      72.2010
_cell_measurement_theta_min      3.9490
_cell_volume                     1638.2(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.6426
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, 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  0.0876
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15249
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.317
_diffrn_reflns_theta_min         4.020
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       irregular
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.178
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0310P)^2^+0.1487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                2311
_reflns_number_total             3187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7985sup1.cif
_cod_data_source_block           I
_cod_database_code               2022482
_shelx_hkl_checksum              38371
_shelx_res_checksum              46321
_cod_database_fobs_code 2022482