<i>N</i>-(4-Chloropyridin-2-yl)-<i>N</i>-(4-methylphenylsulfonyl)acetamide
Bühler, Stefanie; Schollmeyer, Dieter; Albrecht, Wolfgang; Laufer, Stefan; Acta Crystallographica Section E 66 (2010) o3320–; doi:10.1107/S1600536810048324

data_2228238
_publ_section_title
;
 <i>N</i>-(4-Chloropyridin-2-yl)-<i>N</i>-(4-methylphenylsulfonyl)acetamide
;
_journal_coeditor_code           BT5410
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3320
_journal_paper_doi               10.1107/S1600536810048324
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H13 Cl N2 O3 S'
_chemical_formula_moiety         'C14 H13 Cl N2 O3 S'
_chemical_formula_sum            'C14 H13 Cl N2 O3 S'
_chemical_formula_weight         324.77
_chemical_name_common
;
<i>N</i>-(4-chloropyridin-2-yl)-<i>N</i>-tosylacetamide
;
_chemical_name_systematic
;
<i>N</i>-(4-Chloropyridin-2-yl)-<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                   12.578(2)
_cell_length_b                   7.5460(8)
_cell_length_c                   30.194(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      65
_cell_volume                     2865.8(6)
_computing_cell_refinement       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        '<i>CORINC</i> (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5291
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.834
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(<i>CORINC</i>; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.330
_refine_ls_extinction_coef       0.00129(16)
_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   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0592P)^2^+0.6955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1248
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2412
_reflns_number_total             2713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5410.cif
_cod_data_source_block           I
_cod_original_cell_volume        2865.7(7)
_cod_database_code               2228238
_cod_database_fobs_code          2228238