<i>tert</i>-Butyl 4-(3,4-dichloroanilino)piperidine-1-carboxylate
Mehr-un-Nisa; Munawar, Munawar Ali; Hall, Gabriel B.; Roberts, Sue A.; Hruby, Victor J.; Acta Crystallographica Section E 69 (2013) o205–; doi:10.1107/S1600536812051896

data_2237438
_publ_section_title
;
 <i>tert</i>-Butyl 4-(3,4-dichloroanilino)piperidine-1-carboxylate
;
_journal_coeditor_code           ZL2529
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o205
_journal_paper_doi               10.1107/S1600536812051896
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H22 Cl2 N2 O2'
_chemical_formula_sum            'C16 H22 Cl2 N2 O2'
_chemical_formula_weight         345.25
_chemical_name_common            'N-bac amine'
_chemical_name_systematic
;
<i>tert</i>-Butyl 4-(3,4-dichloroanilino)piperidine-1-carboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7825(6)
_cell_length_b                   10.6075(6)
_cell_length_c                   16.8215(10)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      40.0317
_cell_measurement_theta_min      2.8325
_cell_volume                     1745.53(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34136
_diffrn_reflns_theta_full        43.73
_diffrn_reflns_theta_max         43.73
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         13197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.1129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                11079
_reflns_number_total             13197
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2529.cif
_cod_data_source_block           I
_cod_database_code               2237438
_cod_database_fobs_code          2237438