Crystal structure of 1-[(4-chloro-phen-yl)di-phenylyl-meth-yl]-3-(tri-fluoro-meth-yl)-1<i>H</i>-pyrazole.
Guseinov, Firudin I.; Afanaseva, Ksenia A.; A Vil, Vera; Ugrak, Bogdan I.; Samigullina, Aida I.; Zangrando, Ennio; Belay, Alebel N.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 235–238; doi:10.1107/S2056989025001185

data_2023410
_publ_section_title
;
 Crystal structure of
 1-[(4-chloro-phen-yl)di-phenylyl-meth-yl]-3-(tri-fluoro-meth-yl)-1<i>H</i>-pyrazole.
;
_journal_coeditor_code           ZV2037
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              235
_journal_page_last               238
_journal_paper_doi               10.1107/S2056989025001185
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C23 H16 Cl F3 N2'
_chemical_formula_moiety         'C23 H16 Cl F3 N2'
_chemical_formula_sum            'C23 H16 Cl F3 N2'
_chemical_formula_weight         412.83
_chemical_name_systematic
;
1-[(4-Chlorophenyl)diphenylmethyl]-3-(trifluoromethyl)-1<i>H</i>-pyrazole
;
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 90.4278(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.12054(10)
_cell_length_b                   8.93314(6)
_cell_length_c                   17.75198(15)
_cell_measurement_reflns_used    19127
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.53
_cell_measurement_theta_min      2.49
_cell_volume                     1922.03(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25542
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.806
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0560P)^2^+0.9694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3917
_reflns_number_total             4102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2037.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023410.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023410
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.884
_shelx_hkl_checksum              59352
_shelx_res_checksum              54501