Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol
Faizi, Md. Serajul Haque; Cinar, Emine Berrin; Dogan, Onur Erman; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf; Acta Crystallographica Section E 76 (2020) 1325–1330; doi:10.1107/S2056989020009615

data_2243500
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 4-methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol
;
_journal_coeditor_code           MW2164
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1325
_journal_page_last               1330
_journal_paper_doi               10.1107/S2056989020009615
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C15 H12 F3 N O'
_chemical_formula_moiety         'C15 H12 F3 N O'
_chemical_formula_sum            'C15 H12 F3 N O'
_chemical_formula_weight         279.26
_chemical_name_systematic
;
4-Methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2592(5)
_cell_length_b                   7.2229(6)
_cell_length_c                   28.551(3)
_cell_measurement_reflns_used    7251
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.82
_cell_volume                     1290.8(2)
_computing_cell_refinement       X-AREA
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
al.</i>,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PLATON (Spek, 2020), SHELXL2018
(Sheldrick, 2015b) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/3</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6209
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.221
_diffrn_reflns_theta_min         2.820
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9355
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.223
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1465P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                1517
_reflns_number_total             2135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2164sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1290.77(19)
_cod_database_code               2243500
_cod_database_fobs_code          2243500
_shelx_hkl_checksum              93691
_shelx_res_checksum              20646