A sulfanilamide derivative containing a boronate ester group
Steve A. Westcott; Xiao-Feng He; Christopher M. Vogels; Andreas Decken; Acta Crystallographica Section E 60 (2004) o115–o116; doi:10.1107/S1600536803028885

data_2203036
_publ_section_title
;
 A sulfanilamide derivative containing a boronate ester group
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o115
_journal_page_last               o116
_journal_paper_doi               10.1107/S1600536803028885
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H24 B N O4 S'
_chemical_formula_moiety         'C19 H24 B N O4 S'
_chemical_formula_sum            'C19 H24 B N O4 S'
_chemical_formula_weight         373.26
_chemical_name_systematic
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-p-toluenesulfonamide
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.227(2)
_cell_angle_beta                 91.189(2)
_cell_angle_gamma                105.430(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6990(10)
_cell_length_b                   9.4253(15)
_cell_length_c                   16.492(3)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.216
_cell_measurement_theta_min      2.347
_cell_volume                     958.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997-1999)'
_computing_data_reduction        'SAINT (Bruker, 1997-1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker P4/SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4525
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0406P)^2^+0.7629P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2829
_reflns_number_total             2986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6076.cif
_cod_data_source_block           I
_cod_database_code               2203036
_cod_database_fobs_code          2203036