<i>N</i>,<i>N</i>,4-Trichlorobenzenesulfonamide
B. Thimme Gowda; K. Jyothi; Jozef Kožíšek; Miroslav Tokarčík; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) o2905–o2905; doi:10.1107/S1600536807021848

data_2213751
_publ_section_title
;
 <i>N</i>,<i>N</i>,4-Trichlorobenzenesulfonamide
;
_journal_coeditor_code           DN2172
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2905
_journal_page_last               o2905
_journal_paper_doi               10.1107/S1600536807021848
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H4 Cl3 N O2 S'
_chemical_formula_moiety         'C6 H4 Cl3 N O2 S'
_chemical_formula_sum            'C6 H4 Cl3 N O2 S'
_chemical_formula_weight         260.51
_chemical_name_systematic
;
N,N,4-Trichlorobenzenesulfonamide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.542(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.028(2)
_cell_length_b                   16.059(3)
_cell_length_c                   10.492(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      16.8
_cell_volume                     987.0(5)
_computing_cell_refinement
;
STADI4
;
_computing_data_collection
;
STADI4 (Stoe & Cie, 1996)
;
_computing_data_reduction        'X-RED  (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97, PLATON (Spek, 2003) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       'profile fitted scan 2\q/\w 1/1'
_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  0.0284
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2909
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         5.3
_diffrn_standards_decay_%        18.2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+1.1354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                1463
_reflns_number_total             1893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2172.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213751
_cod_database_fobs_code          2213751