<i>N</i>-(<i>tert</i>-Butyl)-<i>S</i>-(4-methylphenyl)thiohydroxylamine
Mahmoudkhani, Amir H.; Vargas-Baca, Ignacio; Acta Crystallographica Section E 59 (2003) o1082–o1083; doi:10.1107/S1600536803014247

data_2202609
_publ_section_title
;
 <i>N</i>-(<i>tert</i>-Butyl)-<i>S</i>-(4-methylphenyl)thiohydroxylamine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1082
_journal_page_last               o1083
_journal_paper_doi               10.1107/S1600536803014247
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C11 H17 N S'
_chemical_formula_moiety         'C11 H17 N S'
_chemical_formula_sum            'C11 H17 N S'
_chemical_formula_weight         195.32
_chemical_name_common            (tert-Butyl)(p-Tolyl)Sulfenamide
_chemical_name_systematic
;
N-(tert-Butyl)-S-(4-Methylphenyl)thiohydroxylamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.533(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.604(15)
_cell_length_b                   6.267(4)
_cell_length_c                   16.533(10)
_cell_measurement_reflns_used    833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     2300(2)
_computing_cell_refinement       'SMART and SAINT (Bruker. 1997)'
_computing_data_collection       'SMART (Bruker. 1997)'
_computing_data_reduction        'SAINT and SADABS'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8741
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.5048P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                1359
_reflns_number_total             2108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202609
_cod_database_fobs_code          2202609