Crystal structure and DFT computational studies of (<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol
Kan Kaynar, Nihal; Tanak, Hasan; Macit, Mustafa; Özdemir, Namık; Acta Crystallographica Section E 76 (2020) 732–735; doi:10.1107/S205698902000537X

data_2243375
_publ_section_title
;
 Crystal structure and DFT computational studies of
 (<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              732
_journal_page_last               735
_journal_paper_doi               10.1107/S205698902000537X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C23 H28 F3 N O'
_chemical_formula_moiety         'C23 H28 F3 N O'
_chemical_formula_sum            'C23 H28 F3 N O'
_chemical_formula_weight         391.46
_chemical_name_systematic
(<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.217(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6783(10)
_cell_length_b                   15.7880(14)
_cell_length_c                   8.7054(5)
_cell_measurement_reflns_used    19720
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.83
_cell_volume                     2154.4(3)
_computing_cell_refinement       X-AREA
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24168
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9376
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                2875
_reflns_number_total             4981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2624sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243375
_cod_database_fobs_code          2243375