<i>N</i>-(1-Benzylpiperidin-4-yl)-<i>N</i>'-(4-methoxybenzoyl)thiourea
Yusof, Sukeri M.; Yamin, Bohari M.; Acta Crystallographica Section E 61 (2005) o2265–o2266; doi:10.1107/S1600536805019434

data_2206296
_publ_section_title
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 <i>N</i>-(1-Benzylpiperidin-4-yl)-<i>N</i>'-(4-methoxybenzoyl)thiourea
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2265
_journal_page_last               o2266
_journal_paper_doi               10.1107/S1600536805019434
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H25 N3 O2 S'
_chemical_formula_moiety         'C21 H25 N3 O2 S'
_chemical_formula_sum            'C21 H25 N3 O2 S'
_chemical_formula_weight         383.50
_chemical_melting_point          412.7(4)
_chemical_name_systematic
;
N-(1-Benzylpiperidin-4-yl)-N'-(4-methoxybenzoyl)thiourea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.777(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.775(2)
_cell_length_b                   7.0646(14)
_cell_length_c                   24.362(5)
_cell_measurement_reflns_used    1914
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.6
_cell_volume                     2019.5(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10172
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.068
_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^)+(0.0387P)^2^+0.7201P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                2953
_reflns_number_total             3754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6102.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '412.3-413.1' was changed to
'412.7(4)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '412.3-413.1' was changed to
'412.7(4)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2019.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206296
_cod_database_fobs_code          2206296