<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_2019264
_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          'C8 H12 N2 O2 S'
_chemical_formula_moiety         'C8 H12 N2 O2 S'
_chemical_formula_sum            'C8 H12 N2 O2 S'
_chemical_formula_weight         200.27
_chemical_name_common
<i>N</i>-(2-(pyridin-2-yl)ethyl)methanesulfonamide
_chemical_name_systematic
;
<i>N</i>-[2-(pyridin-2-yl)ethyl]methanesulfonamide
;
_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                 93.284(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9122(16)
_cell_length_b                   5.0428(7)
_cell_length_c                   17.279(3)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.9799
_cell_measurement_theta_min      4.2873
_cell_volume                     949.3(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 0.941
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0475P)^2^+0.4601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                1765
_reflns_number_total             2277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3050.cif
_cod_data_source_block           I
_cod_original_cell_volume        949.3(2)
_cod_database_code               2019264