1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine
Sreenivasa, S.; Anitha, H. C.; ManojKumar, K. E.; Tonannavar, J.; Jayashree, Yenagi; Suchetan, P. A.; Palakshamurthy, B. S.; Acta Crystallographica Section E 69 (2013) o239–; doi:10.1107/S1600536813000317

data_2237315
_publ_section_title
;
 1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine
;
_journal_coeditor_code           GK2548
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o239
_journal_paper_doi               10.1107/S1600536813000317
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H21 F3 N2 O2 S'
_chemical_formula_moiety         'C19 H21 F3 N2 O2 S'
_chemical_formula_sum            'C19 H21 F3 N2 O2 S'
_chemical_formula_weight         398.44
_chemical_melting_point          455
_chemical_name_common
;
1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine
;
_chemical_name_systematic
;
1-(4-Methylphenylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.0360(10)
_cell_angle_beta                 77.0240(10)
_cell_angle_gamma                62.3840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5044(3)
_cell_length_b                   9.8389(3)
_cell_length_c                   12.1473(4)
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     952.95(5)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18514
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 3359
_diffrn_standards_interval_time  15
_diffrn_standards_number         2981
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0669P)^2^+0.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                2981
_reflns_number_total             3359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2548.cif
_cod_data_source_block           I
_cod_original_cell_volume        952.96(5)
_cod_database_code               2237315
_cod_database_fobs_code          2237315