A novel sulfonamide containing a boronate ester group
Decken, Andreas; Singh, Ameet; Vogels, Christopher M.; Westcott, Stephen A.; Acta Crystallographica Section E 58 (2002) o1213–o1214; doi:10.1107/S1600536802018123

data_2201498
_publ_section_title
;
 A novel sulfonamide containing a boronate ester group
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1213
_journal_page_last               o1214
_journal_paper_doi               10.1107/S1600536802018123
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C29 H36 B1 N1 O4 S1'
_chemical_formula_moiety         'C29 H36 B1 N1 O4 S1'
_chemical_formula_sum            'C29 H36 B N O4 S'
_chemical_formula_weight         505.46
_chemical_name_systematic
;
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,4,6-
trimethylbenzyl)-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
_cell_angle_alpha                66.858(2)
_cell_angle_beta                 86.916(2)
_cell_angle_gamma                85.396(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7798(9)
_cell_length_b                   14.4877(10)
_cell_length_c                   16.5149(12)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.229
_cell_measurement_theta_min      2.285
_cell_volume                     2801.8(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997-1999)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30001
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         19380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0893P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                11889
_reflns_number_total             19380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6005.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C29 H36 B1 N1 O4 S1'
_cod_database_code               2201498
_cod_database_fobs_code          2201498