(<i>E</i>)-2-Methyl-6-[3-(trifluoromethyl)phenyliminomethyl]phenol
Akkaya, Abdullah; Erşahin, Ferda; Şenel, İsmet; Aǧar, Erbil; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o3555–o3555; doi:10.1107/S1600536807030310

data_2214631
_publ_section_title
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 (<i>E</i>)-2-Methyl-6-[3-(trifluoromethyl)phenyliminomethyl]phenol
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_journal_coeditor_code           EZ2084
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3555
_journal_page_last               o3555
_journal_paper_doi               10.1107/S1600536807030310
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H12 N O F3'
_chemical_formula_moiety         'C15 H12 N1 O1 F3'
_chemical_formula_sum            'C15 H12 F3 N O'
_chemical_formula_weight         279.26
_chemical_melting_point          362.0(10)
_chemical_name_systematic
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(<i>E</i>)-2-Methyl-6-[3-(trifluoromethyl)phenyliminomethyl]phenol
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_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1462(4)
_cell_length_b                   14.2873(8)
_cell_length_c                   14.8352(13)
_cell_measurement_reflns_used    12218
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      1.98
_cell_volume                     1302.72(16)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_source         'sealed X-ray tube,12x0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12218
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.047(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1809
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.076
_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^)+(0.1762P)^2^+0.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.242
_refine_ls_wR_factor_ref         0.257
_reflns_number_gt                1382
_reflns_number_total             1809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2084.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '361-363' was changed to '362.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '361-363' was changed to '362.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2214631
_cod_database_fobs_code          2214631