2-{(<i>E</i>)-[(3-Chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol
Atalay, Şehriman; Gerçeker, Semra; Meral, Seher; Bülbül, Hakan; IUCrData 2 (2017) x171725–; doi:10.1107/S2414314617017254

data_1548793
_publ_section_title
;
 2-{(<i>E</i>)-[(3-Chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171725
_journal_paper_doi               10.1107/S2414314617017254
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H11 Cl F3 N O2'
_chemical_formula_moiety         'C15 H11 Cl F3 N O2'
_chemical_formula_sum            'C15 H11 Cl F3 N O2'
_chemical_formula_weight         329.70
_chemical_name_common
2-{(E)-[(3-chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol
_chemical_name_systematic
2-{(<i>E</i>)-[(3-Chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                86.984(8)
_cell_angle_beta                 86.173(7)
_cell_angle_gamma                78.096(8)
_cell_formula_units_Z            2
_cell_length_a                   4.5971(4)
_cell_length_b                   6.4372(7)
_cell_length_c                   25.237(2)
_cell_measurement_reflns_used    4834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      1.62
_cell_volume                     728.56(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_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
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6174
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.619
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0980P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                1173
_reflns_number_total             2581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4186sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        728.57(12)
_cod_database_code               1548793
_cod_database_fobs_code          1548793
_shelx_hkl_checksum              39411
_shelx_res_checksum              60292