Intra- and intermolecular C-S bond formation using a single catalytic system: first direct access to arylthiobenzothiazoles.
Murru, Siva; Ghosh, Harisadhan; Sahoo, Santosh K.; Patel, Bhisma K.; Organic letters 11 (2009) 4254–4257; doi:10.1021/ol9017535

data_1504155
_publ_section_title
;
 Intra- and intermolecular C-S bond formation using a single catalytic
 system: first direct access to arylthiobenzothiazoles.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4254
_journal_page_last               4257
_journal_paper_doi               10.1021/ol9017535
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C13 H8 N2 O2 S2'
_chemical_formula_weight         288.33
_chemical_melting_point          379.1(10)
_chemical_name_common            2-p-Nitrophenylsulfanyl-benzothiazole
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.639(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4427(6)
_cell_length_b                   9.3482(7)
_cell_length_c                   18.2369(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1262.71(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17322
_diffrn_reflns_theta_full        31.75
_diffrn_reflns_theta_max         31.75
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.419
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          2.268
_refine_ls_shift/su_mean         0.778
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                3019
_reflns_number_total             4090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9017535_si_002.cif
_cod_data_source_block           sahu1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '105 - 107oC' was changed to
'379.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1504155