<i>N</i>-(4,4-Dimethoxy-1-oxo-1λ^6^-thianylidene)-4-methyl-1-benzenesulfonamide
Creaser, Steffen P.; Pyke, Simon M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 57 (2001) o394–o395; doi:10.1107/S1600536801005347

data_2200362
_publ_section_title
<i>N</i>-(4,4-Dimethoxy-1-oxo-1\l^6^-thianylidene)-4-methyl-1-benzenesulfonamide
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o394
_journal_page_last               o395
_journal_paper_doi               10.1107/S1600536801005347
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H21 N O5 S2'
_chemical_formula_moiety         'C14 H21 N O5 S2'
_chemical_formula_sum            'C14 H21 N O5 S2'
_chemical_formula_weight         347.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.516(8)
_cell_length_b                   6.039(2)
_cell_length_c                   14.940(7)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    223
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      8.0
_cell_volume                     1630.6(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1994)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .061
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4273
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .15
_refine_diff_density_max         .32
_refine_diff_density_min         -.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0529P)^2^+1.3963P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .136
_reflns_number_gt                2668
_reflns_number_total             3762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6017.cif
_cod_data_source_block           I
_cod_original_cell_volume        1631.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200362
_cod_database_fobs_code          2200362