Synthesis and crystal structure of <i>N</i>-phenyl-2-(phenyl-sulfan-yl)acetamide.
Mohamed-Ezzat, Reham A; Kariuki, Benson M.; Elgemeie, Galal H.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 392–395; doi:10.1107/S2056989024002573

data_2023075
_publ_section_title
;
 Synthesis and crystal structure of
 <i>N</i>-phenyl-2-(phenyl-sulfan-yl)acetamide.
;
_journal_coeditor_code           YZ2049
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              392
_journal_page_last               395
_journal_paper_doi               10.1107/S2056989024002573
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C14 H13 N O S'
_chemical_formula_moiety         'C14 H13 N O S'
_chemical_formula_sum            'C14 H13 N O S'
_chemical_formula_weight         243.31
_chemical_name_systematic
;
<i>N</i>-Phenyl-2-(phenylsulfanyl)acetamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                87.071(4)
_cell_angle_beta                 82.110(4)
_cell_angle_gamma                81.110(4)
_cell_formula_units_Z            4
_cell_length_a                   5.6768(3)
_cell_length_b                   12.0747(6)
_cell_length_c                   18.1912(9)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1010
_cell_measurement_theta_min      3.7280
_cell_volume                     1219.72(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7742
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.718
_diffrn_reflns_theta_min         3.393
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.5510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                5708
_reflns_number_total             7742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2049.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023075.cif.'
_cod_database_code               2023075
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              69865
_shelx_res_checksum              38705