<i>N</i>-(4-Chloropyridin-2-yl)-<i>N</i>-methoxymethyl-4-methylbenzenesulfonamide
Bühler, Stefanie; Schollmeyer, Dieter; Albrecht, Wolfgang; Laufer, Stefan; Acta Crystallographica Section E 66 (2010) o3321–; doi:10.1107/S1600536810048336

data_2228239
_publ_section_title
;
 <i>N</i>-(4-Chloropyridin-2-yl)-<i>N</i>-methoxymethyl-4-methylbenzenesulfonamide
;
_journal_coeditor_code           BT5411
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3321
_journal_paper_doi               10.1107/S1600536810048336
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H15 Cl N2 O3 S'
_chemical_formula_moiety         'C14 H15 Cl N2 O3 S'
_chemical_formula_sum            'C14 H15 Cl N2 O3 S'
_chemical_formula_weight         326.79
_chemical_name_systematic
;
<i>N</i>-(4-Chloropyridin-2-yl)-<i>N</i>-methoxymethyl-
4-methylbenzenesulfonamide
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                   15.1651(10)
_cell_length_b                   22.7953(13)
_cell_length_c                   8.9132(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      65
_cell_volume                     3081.2(3)
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2950
_diffrn_reflns_theta_full        69.96
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         3.88
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.566
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.736
_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    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.533
_refine_ls_abs_structure_details 'Flack (1983), 1176 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0527
_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^)+(0.1234P)^2^+0.8389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1541
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                2659
_reflns_number_total             2742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2228239
_cod_database_fobs_code          2228239