Synthesis of thiazolines by copper catalyzed aminobromination of thiohydroximic acids.
Lemercier, Bérénice C; Pierce, Joshua G; Organic letters 16 (2014) 2074–2076; doi:10.1021/ol500588v

data_1514217
_publ_section_title
;
 Synthesis of thiazolines by copper catalyzed aminobromination of
 thiohydroximic acids.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              2074
_journal_page_last               2076
_journal_paper_doi               10.1021/ol500588v
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H14 Br N S'
_chemical_formula_sum            'C16 H14 Br N S'
_chemical_formula_weight         332.25
_chemical_name_common            BL-07-23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 116.6480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1806(5)
_cell_length_b                   9.8469(2)
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_cell_measurement_reflns_used    180
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      29.0033
_cell_measurement_theta_min      3.2567
_cell_volume                     2868.45(12)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24194
_diffrn_reflns_theta_full        34.58
_diffrn_reflns_theta_max         34.58
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.296
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+1.4379P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                5001
_reflns_number_total             6050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol500588v_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-8800/cifs/1514217.cif.
;
_cod_database_code               1514217
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