4-Benzyl-<i>N</i>-methylpiperazine-1-carbothioamide
Alanazi, Amer M.; El-Emam, Ali A.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o712–o713; doi:10.1107/S1600536812005685

data_2233955
_publ_section_title
;
 4-Benzyl-<i>N</i>-methylpiperazine-1-carbothioamide
;
_journal_coeditor_code           PK2388
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o712
_journal_page_last               o713
_journal_paper_doi               10.1107/S1600536812005685
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H19 N3 S'
_chemical_formula_moiety         'C13 H19 N3 S'
_chemical_formula_sum            'C13 H19 N3 S'
_chemical_formula_weight         249.37
_chemical_name_systematic
;
4-Benzyl-<i>N</i>-methylpiperazine-1-carbothioamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 103.2920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   5.84720(10)
_cell_length_b                   80.3936(9)
_cell_length_c                   8.62190(10)
_cell_measurement_reflns_used    33030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9832
_cell_measurement_theta_min      3.2957
_cell_volume                     3944.39(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001), DIAMOND (Brandenburg, 2006) and
Qmol (Gans & Shalloway, 2001)
;
_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 10.4041
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       100
_diffrn_reflns_limit_k_min       -100
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            45632
_diffrn_reflns_theta_full        76.18
_diffrn_reflns_theta_max         76.18
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.6870
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.282
_refine_ls_abs_structure_details 'Flack (1983), 3714 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+2.8424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                7864
_reflns_number_total             7865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2388.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2233955
_cod_database_fobs_code          2233955