1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine
Sreenivasa, S.; Anitha, H. C.; Suchetan, P. A.; Palakshamurthy, B. S.; Savanur, J.; Tonannavar, J.; Acta Crystallographica Section E 69 (2013) o1179–; doi:10.1107/S1600536813016462

data_2238251
_publ_section_title
;
 1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine
;
_journal_coeditor_code           SJ5330
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1179
_journal_paper_doi               10.1107/S1600536813016462
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H20 F2 N2 O2 S'
_chemical_formula_moiety         'C18 H20 F2 N2 O2 S'
_chemical_formula_sum            'C18 H20 F2 N2 O2 S'
_chemical_formula_weight         366.42
_chemical_melting_point          501
_chemical_name_systematic
;
1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.728(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6680(2)
_cell_length_b                   36.0404(8)
_cell_length_c                   7.6093(2)
_cell_measurement_reflns_used    227
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.3
_cell_volume                     1802.35(8)
_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    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 1.03
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9583
_diffrn_reflns_theta_full        22.81
_diffrn_reflns_theta_max         22.81
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 15
_diffrn_standards_interval_time  15
_diffrn_standards_number         1910
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.6421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                1910
_reflns_number_total             2434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5330.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238251
_cod_database_fobs_code          2238251