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_7238765
_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            'C11 H11 Br2 N2 O2 S2'
_chemical_formula_weight         427.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                94.059(2)
_cell_angle_beta                 112.599(2)
_cell_angle_gamma                107.266(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1289(3)
_cell_length_b                   11.2225(3)
_cell_length_c                   11.7532(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1151.66(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18708
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    7.399
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00340(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.383
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.383
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                3592
_reflns_number_total             6342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22240j.txt
_cod_data_source_block           nk_13l
_cod_original_cell_volume        1151.66(6)
_cod_database_code               7238765