<i>N</i>-(<i>p</i>-Methoxyphenylsulfanyl)phthalimide
Yazıcı, Serap; Türköz, Nalan; Kütük, Halil; Şenel, İsmet; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o813–o814; doi:10.1107/S1600536807002541

data_2212066
_publ_section_title
;
 <i>N</i>-(<i>p</i>-Methoxyphenylsulfanyl)phthalimide
;
_journal_coeditor_code           BT2248
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o813
_journal_page_last               o814
_journal_paper_doi               10.1107/S1600536807002541
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H11 N1 O3 S'
_chemical_formula_moiety         'C15 H11 N1 O3 S'
_chemical_formula_sum            'C15 H11 N O3 S'
_chemical_formula_weight         285.31
_chemical_name_systematic
;
N-(p-Methoxyphenylsulfanyl)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                109.586(9)
_cell_angle_beta                 93.093(9)
_cell_angle_gamma                112.998(9)
_cell_formula_units_Z            2
_cell_length_a                   8.2600(9)
_cell_length_b                   8.4479(10)
_cell_length_c                   11.4776(13)
_cell_measurement_reflns_used    13815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.74
_cell_volume                     678.61(16)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10429
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0376P)^2^+0.1535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2443
_reflns_number_total             3185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2248.cif
_cod_data_source_block           I
_cod_original_cell_volume        678.61(13)
_cod_original_formula_sum        'C15 H11 N1 O3 S'
_cod_database_code               2212066
_cod_database_fobs_code          2212066