<i>N</i>-[2-(Pyridin-2-yl)ethyl]-derivatives of methane-, benzene- and toluenesulfonamide: prospective ligands for metal coordination
Jacobs, Danielle L.; Chan, Benny C.; O'Connor, Abby R.; Acta Crystallographica Section C 69 (2013) 1397–1401; doi:10.1107/S0108270113025341

data_2019265
_publ_section_title
;
 <i>N</i>-[2-(Pyridin-2-yl)ethyl]-derivatives of methane-, benzene- and
 toluenesulfonamide: prospective ligands for metal coordination
;
_journal_coeditor_code           YP3050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1397
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270113025341
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H14 N2 O2 S'
_chemical_formula_moiety         'C13 H14 N2 O2 S'
_chemical_formula_sum            'C13 H14 N2 O2 S'
_chemical_formula_weight         262.32
_chemical_name_common
<i>N</i>-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
_chemical_name_systematic
;
<i>N</i>-[2-(pyridin-2-yl)ethyl]benzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           'APEX2 v2010.1-2'
_cell_angle_alpha                90
_cell_angle_beta                 95.651(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4920(7)
_cell_length_b                   9.4328(11)
_cell_length_c                   24.569(3)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.2320
_cell_measurement_theta_min      2.3142
_cell_volume                     1266.6(3)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'Instrument Service (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1800
_reflns_number_total             2768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3050.cif
_cod_data_source_block           II
_cod_database_code               2019265