Crystal structure of 4-(2,2-dimethylpropanamido)pyridin-3-yl <i>N</i>,<i>N</i>-diisopropyldithiocarbamate
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Baashen, Mohammed; Kariuki, Benson M.; Acta Crystallographica Section E 70 (2014) o1069–o1070; doi:10.1107/S1600536814019321

data_2239946
_publ_section_title
;
 Crystal structure of 4-(2,2-dimethylpropanamido)pyridin-3-yl
 <i>N</i>,<i>N</i>-diisopropyldithiocarbamate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1069
_journal_page_last               o1070
_journal_paper_doi               10.1107/S1600536814019321
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H27 N3 O S2'
_chemical_formula_moiety         'C17 H27 N3 O S2'
_chemical_formula_sum            'C17 H27 N3 O S2'
_chemical_formula_weight         353.53
_chemical_name_systematic
;
4-(2,2-Dimethylpropanamido)pyridin-3-yl
<i>N</i>,<i>N</i>-diisopropyldithiocarbamate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                83.099(8)
_cell_angle_beta                 83.227(8)
_cell_angle_gamma                84.608(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9776(7)
_cell_length_b                   9.5412(9)
_cell_length_c                   13.0541(14)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.25
_cell_measurement_theta_min      4.68
_cell_volume                     976.33(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6616
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.482
_diffrn_reflns_theta_min         4.684
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.191
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+0.8970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                3391
_reflns_number_total             3779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5816sup1.cif
_cod_data_source_block           I
_cod_database_code               2239946
_cod_database_fobs_code          2239946
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.644
_shelx_hkl_checksum              69866
_shelx_res_checksum              65236
_shelxl_version_number           .2013