A General Route to Mono- and Disubstituted Divinyl Sulfones: Acyclic Michael Acceptors for the Synthesis of Polyfunctionalized Cyclic Sulfones
Tarun Kumar Pal; Santu Dey; Tanmaya Pathak; Journal of Organic Chemistry 76 (2011) 3034–3041; doi:10.1021/jo101877r

data_4026226
_publ_contact_author_address
;
Department of Chemistry, Indian Institute of Technology, 
Kharagpur 721 302, India
;
_publ_contact_author_email       tpathak@chem.iitkgp.ernet.in
_publ_contact_author_name        'Tanmaya Pathak'
_publ_section_title
;
 A General Route to Mono- and Disubstituted Divinyl Sulfones: Acyclic
 Michael Acceptors for the Synthesis of Polyfunctionalized Cyclic Sulfones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3034
_journal_page_last               3041
_journal_paper_doi               10.1021/jo101877r
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C24 H22 N O8 S'
_chemical_formula_weight         484.49
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_measurement_temperature    293(2)
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_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_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  0.0000
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_diffrn_reflns_number            2474
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_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.178
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1891
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                1206
_reflns_number_total             2474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101877r_si_003.cif
_cod_data_source_block           pttp17
_cod_original_cell_volume        2472.1
_cod_database_code               4026226