<i>N</i>-Benzyl-<i>N</i>-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propanamine (<i>N</i>-benzylflouoxetine)
Kanwal, Nosheen; Hussain, Erum Akbar; Sahin, Onur; Acta Crystallographica Section E 66 (2010) o1146–; doi:10.1107/S1600536810012699

data_2225989
_publ_section_title
;
 <i>N</i>-Benzyl-<i>N</i>-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propanamine
 (<i>N</i>-benzylflouoxetine)
;
_journal_coeditor_code           SU2167
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1146
_journal_paper_doi               10.1107/S1600536810012699
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H24 F3 N O'
_chemical_formula_moiety         'C24 H24 F3 N O'
_chemical_formula_sum            'C24 H24 F3 N O'
_chemical_formula_weight         399.44
_chemical_name_common            '<i>N</i>-benzyl flouoxetine'
_chemical_name_systematic
;
<i>N</i>-Benzyl-<i>N</i>-methyl-3-phenyl-
3-[4-(trifluoromethyl)phenoxy]propanamine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.029(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1712(5)
_cell_length_b                   17.2900(14)
_cell_length_c                   20.3028(16)
_cell_measurement_reflns_used    1693
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.88
_cell_measurement_theta_min      3.10
_cell_volume                     2166.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24582
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.121
_refine_ls_extinction_coef       0.0059(9)
_refine_ls_extinction_expression
'Fc^*^ = kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.2217
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                1743
_reflns_number_total             5395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2167.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225989
_cod_database_fobs_code          2225989