[4-(2-<i>tert</i>-Butoxy-2-oxoethoxy)naphthalen-1-yl]diphenylsulfonium trifluoromethanesulfonate
Kang, Sung Kwon; Jang, Siyoung; Acta Crystallographica Section E 68 (2012) o1822–; doi:10.1107/S1600536812022167

data_2235266
_publ_section_title
;
 [4-(2-<i>tert</i>-Butoxy-2-oxoethoxy)naphthalen-1-yl]diphenylsulfonium
 trifluoromethanesulfonate
;
_journal_coeditor_code           TK5097
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1822
_journal_paper_doi               10.1107/S1600536812022167
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H27 O3 S +, C F3 O3 S -'
_chemical_formula_moiety         'C28 H27 O3 S +, C F3 O3 S -'
_chemical_formula_sum            'C29 H27 F3 O6 S2'
_chemical_formula_weight         592.63
_chemical_name_systematic
;
[4-(2-<i>tert</i>-Butoxy-2-oxoethoxy)naphthalen-1-yl]diphenylsulfonium
trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.8340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8944(2)
_cell_length_b                   17.2170(4)
_cell_length_c                   15.6759(2)
_cell_measurement_reflns_used    8179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.25
_cell_volume                     2866.86(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54159
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                4143
_reflns_number_total             7117
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            tk5097.cif
_cod_data_source_block           I
_cod_original_cell_volume        2866.85(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235266
_cod_database_fobs_code          2235266