2,4-Dichloro-6-{N-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol
Xantini, Zizipho; Muller, Alfred; Lammertsma, Koop; IUCrData 9 (2024) x241074–; doi:10.1107/S2414314624010745

data_1573175
_publ_section_title
;
 2,4-Dichloro-6-{N-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol
;
_journal_coeditor_code           PK4045
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241074
_journal_paper_doi               10.1107/S2414314624010745
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C14 H8 Cl2 F3 N O'
_chemical_formula_moiety         'C14 H8 Cl2 F3 N O'
_chemical_formula_sum            'C14 H8 Cl2 F3 N O'
_chemical_formula_weight         334.11
_chemical_name_systematic
;
2,4-Dichloro-6-{<i>N</i>-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8436(3)
_cell_length_b                   13.8612(4)
_cell_length_c                   25.8433(7)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      3.04
_cell_volume                     2809.73(15)
_computing_cell_refinement
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_data_reduction
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL</i> (Sheldrick, 2015b) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.882
_diffrn_reflns_theta_min         1.576
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0542P)^2^+0.6574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2679
_reflns_number_total             3353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4045.cif
_cod_data_source_block           I
_cod_database_code               1573175
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              74110
_shelx_res_checksum              68890