Facile synthesis of sulfonyl amidines via carbon–nitrogen bond formation mediated by FeCl3
Sujing Wang; Zhiyong Wang; Xiaoqi Zheng; Chem. Commun.  (2009) 7372–7374; doi:10.1039/b910009a

data_7105074
_publ_section_title
;
 Facile synthesis of sulfonyl amidines via carbon--nitrogen bond
 formation mediated by FeCl3
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7372
_journal_page_last               7374
_journal_paper_doi               10.1039/b910009a
_journal_year                    2009
_chemical_formula_moiety         'C11 H15 N3 O4 S'
_chemical_formula_sum            'C11 H15 N3 O4 S'
_chemical_formula_weight         285.32
_chemical_name_common            P-NO2-C6H4SO2NCHN(C2H5)2
_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                115.154(5)
_cell_angle_beta                 102.366(5)
_cell_angle_gamma                92.033(5)
_cell_formula_units_Z            2
_cell_length_a                   6.366(5)
_cell_length_b                   10.293(5)
_cell_length_c                   12.008(5)
_cell_measurement_reflns_used    4692
_cell_measurement_temperature    291
_cell_measurement_theta_max      62.5761
_cell_measurement_theta_min      4.7621
_cell_volume                     688.5(7)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5886
_diffrn_reflns_theta_full        62.61
_diffrn_reflns_theta_max         62.61
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  0.6388
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0638P)^2^+0.1033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1976
_reflns_number_total             2137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910009a.txt
_cod_data_source_block           081124-cu
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105074