Crystal structure of <i>S</i>-(4-methylbenzyl) piperidinedithiocarbamate
Rahima, Z. A.; Abdul Halim, Siti Nadiah; How, Fiona N.-F.; Acta Crystallographica Section E 71 (2015) o647–; doi:10.1107/S2056989015014462

data_2240983
_publ_section_title
;
 Crystal structure of <i>S</i>-(4-methylbenzyl) piperidinedithiocarbamate
;
_journal_coeditor_code           LH5777
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o647
_journal_paper_doi               10.1107/S2056989015014462
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H19 N S2'
_chemical_formula_moiety         'C14 H19 N S2'
_chemical_formula_sum            'C14 H19 N S2'
_chemical_formula_weight         265.42
_chemical_name_systematic
;
<i>S</i>-(4-Methylbenzyl) piperidinedithiocarbamate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.133(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3081(4)
_cell_length_b                   11.2191(7)
_cell_length_c                   19.8399(13)
_cell_measurement_reflns_used    883
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.791
_cell_measurement_theta_min      3.632
_cell_volume                     1396.06(15)
_computing_cell_refinement
;
SAINT  (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
pubICIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII 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  0.1050
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13322
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0360P)^2^+0.1195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                1866
_reflns_number_total             3278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5777sup1.cif
_cod_data_source_block           I
_cod_database_code               2240983
_cod_database_fobs_code          2240983