Cu(ii) catalysed chemoselective oxidative transformation of thiourea to thioamidoguanidine/2-aminobenzothiazole
Sahoo, Santosh K.; Khatun, Nilufa; Gogoi, Anupal; Deb, Arghya; Patel, Bhisma K.; RSC Adv. 3 (2013) 438–; doi:10.1039/C2RA22240J

data_7238764
_publ_section_title
;
 Cu(ii) catalysed chemoselective oxidative transformation of thiourea to
 thioamidoguanidine/2-aminobenzothiazole
;
_journal_issue                   2
_journal_name_full               'RSC Adv.'
_journal_page_first              438
_journal_paper_doi               10.1039/C2RA22240J
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C26 H28 N4 S'
_chemical_formula_weight         428.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 95.125(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   9.5021(13)
_cell_length_b                   11.2799(14)
_cell_length_c                   24.739(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2641.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.831
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29006
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.175
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0676P)^2^+0.1619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                2737
_reflns_number_total             4573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22240j.txt
_cod_data_source_block           dip
_cod_database_code               7238764