2-Fluoro-<i>N</i>-[(<i>E</i>)-1-(6-methoxy-2-naphthyl)methylidene]-5-(trifluoromethyl)aniline
Guo-Bing, Yan; Liang-Gui, Wang; Chun-Niu, Zhang; Acta Crystallographica Section E 63 (2007) o3201–o3201; doi:10.1107/S1600536807028486

data_2214407
_publ_section_title
2-Fluoro-<i>N</i>-[(<i>E</i>)-1-(6-methoxy-2-naphthyl)methylidene]-5-(trifluoromethyl)aniline
_journal_coeditor_code           WK2054
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3201
_journal_page_last               o3201
_journal_paper_doi               10.1107/S1600536807028486
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H13 F4 N O'
_chemical_formula_moiety         'C19 H13 F4 N O'
_chemical_formula_sum            'C19 H13 F4 N O'
_chemical_formula_weight         347.30
_chemical_name_systematic
2-Fluoro-N-[(E)-1-(6-methoxy-2-naphthyl)methylidene]-5-(trifluoromethyl)aniline
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.127(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.815(9)
_cell_length_b                   6.192(4)
_cell_length_c                   17.989(11)
_cell_measurement_reflns_used    2493
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.35
_cell_volume                     1585.3(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker,1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7985
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.36
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+2.7345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                2522
_reflns_number_total             2841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214407
_cod_database_fobs_code          2214407