<i>N</i>-[(4-Methylphenyl)sulfanyl]phthalimide
Yazıcı, Serap; Nalan, Türköz; Kütük, Halil; Şenel, İsmet; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o804–o805; doi:10.1107/S1600536807001948

data_2212061
_publ_section_title
;
 <i>N</i>-[(4-Methylphenyl)sulfanyl]phthalimide
;
_journal_coeditor_code           BT2241
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o804
_journal_page_last               o805
_journal_paper_doi               10.1107/S1600536807001948
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H11 N O2 S'
_chemical_formula_moiety         'C15 H11 N O2 S'
_chemical_formula_sum            'C15 H11 N O2 S'
_chemical_formula_weight         269.31
_chemical_name_systematic
;
N-[4-Methoxyphenyl)sulfanyl]phthalimide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.142(10)
_cell_angle_beta                 99.418(9)
_cell_angle_gamma                101.976(9)
_cell_formula_units_Z            2
_cell_length_a                   7.2186(8)
_cell_length_b                   8.3180(10)
_cell_length_c                   11.5374(13)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.60
_cell_volume                     643.57(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9810
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0443P)^2^+0.1565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                2533
_reflns_number_total             2979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2241.cif
_cod_data_source_block           I
_cod_original_cell_volume        643.57(13)
_cod_database_code               2212061
_cod_database_fobs_code          2212061