2,2-Dichloro-<i>N</i>-(4-methylphenylsulfonyl)acetamide
Gowda, B. Thimme; Foro, Sabine; Nirmala, P. G.; Sowmya, B. P.; Fuess, Hartmut; Acta Crystallographica Section E 64 (2008) o1492–; doi:10.1107/S160053680802134X

data_2218915
_publ_section_title
;
 2,2-Dichloro-<i>N</i>-(4-methylphenylsulfonyl)acetamide
;
_journal_coeditor_code           BT2744
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1492
_journal_paper_doi               10.1107/S160053680802134X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H9 Cl2 N O3 S'
_chemical_formula_moiety         'C9 H9 Cl2 N O3 S'
_chemical_formula_sum            'C9 H9 Cl2 N O3 S'
_chemical_formula_weight         282.13
_chemical_name_systematic
;
2,2-Dichloro-<i>N</i>-(4-methylphenylsulfonyl)acetamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6580(8)
_cell_length_b                   10.3177(8)
_cell_length_c                   23.067(2)
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.29
_cell_volume                     2298.6(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8079
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7986
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.327
_refine_ls_extinction_coef       0.0216(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+1.5357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                1886
_reflns_number_total             2313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2744.cif
_cod_data_source_block           I
_cod_database_code               2218915
_cod_database_fobs_code          2218915