1-Benzyl-4-(4-<i>tert</i>-butylphenyl)piperazine
Li-Chao Yang; Li, Yi-Zhi; Sen-Zhi Zhao; Lin Wu; Acta Crystallographica Section E 63 (2007) o1097–o1098; doi:10.1107/S1600536807004485

data_2212435
_publ_section_title
;
 1-Benzyl-4-(4-<i>tert</i>-butylphenyl)piperazine
;
_journal_coeditor_code           AT2216
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1097
_journal_page_last               o1098
_journal_paper_doi               10.1107/S1600536807004485
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H28 N2'
_chemical_formula_moiety         'C21 H28 N2'
_chemical_formula_sum            'C21 H28 N2'
_chemical_formula_weight         308.45
_chemical_melting_point          348
_chemical_name_systematic
;
1-Benzyl-4-(4-tert-butylphenyl)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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.626(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2461(11)
_cell_length_b                   15.660(3)
_cell_length_c                   18.678(3)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.04
_cell_volume                     1825.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9859
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  150
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.444
_refine_ls_extinction_coef       0.014(2)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0627P)^2^+0.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                1936
_reflns_number_total             3582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2216.cif
_cod_data_source_block           I
_cod_original_cell_volume        1825.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212435
_cod_database_fobs_code          2212435