Crystal structures of (<i>N</i>-methyl-<i>N-</i>phenylamino)(<i>N</i>-methyl-<i>N</i>-phenylcarbamoyl)sulfide and the corresponding disulfane
Henley, Matthew J.; Schroll, Alayne L.; Young, Jr, Victor G.; Barany, George; Acta Crystallographica Section E 71 (2015) 1371–1374; doi:10.1107/S2056989015018289

data_2241235
_publ_section_title
;
 Crystal structures of
 (<i>N</i>-methyl-<i>N-</i>phenylamino)(<i>N</i>-methyl-<i>N</i>-phenylcarbamoyl)sulfide
 and the corresponding disulfane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1371
_journal_page_last               1374
_journal_paper_doi               10.1107/S2056989015018289
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H16 N2 O S2'
_chemical_formula_moiety         'C15 H16 N2 O S2'
_chemical_formula_sum            'C15 H16 N2 O S2'
_chemical_formula_weight         304.42
_chemical_name_common            14245a
_chemical_name_systematic
(<i>N</i>-Methyl-<i>N</i>-phenylamino)(<i>N</i>-methyl-<i>N</i>-phenylcarbamoyl)disulfane
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 105.5640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0414(17)
_cell_length_b                   5.5023(6)
_cell_length_c                   17.2986(19)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.07
_cell_volume                     1470.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16044
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.318
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0301P)^2^+0.7728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                3033
_reflns_number_total             3355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2342sup1.cif
_cod_data_source_block           II
_cod_database_code               2241235
_cod_database_fobs_code          2241235
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              35102
_shelx_res_checksum              49792
_shelxl_version_number           2014/6