DMAP-promoted domino annulation of β-ketothioamides with internal alkynes: a highly regioselective access to functionalized 1,3-thiazolidin-4-ones at room temperature
Verma, Girijesh Kumar; Shukla, Gaurav; Nagaraju, Anugula; Srivastava, Abhijeet; Raghuvanshi, Keshav; Singh, Maya Shankar; RSC Adv. 4 (2014) 11640–; doi:10.1039/C4RA00131A

data_7235441
_publ_section_title
;
 DMAP-promoted domino annulation of \b-ketothioamides with internal
 alkynes: a highly regioselective access to functionalized
 1,3-thiazolidin-4-ones at room temperature
;
_journal_issue                   23
_journal_name_full               'RSC Adv.'
_journal_page_first              11640
_journal_paper_doi               10.1039/C4RA00131A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C22 H17 N O6 S'
_chemical_formula_weight         423.44
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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                100.555(10)
_cell_angle_beta                 102.810(11)
_cell_angle_gamma                96.767(11)
_cell_formula_units_Z            2
_cell_length_a                   7.1542(10)
_cell_length_b                   10.7836(15)
_cell_length_c                   13.6937(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.947
_cell_measurement_theta_min      0.937
_cell_volume                     998.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.202
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0403
_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^)+(0.1947P)^2^+2.7766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                3645
_reflns_number_total             5889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00131a2.cif
_cod_data_source_block           dead-iia
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               7235441