Copper-Catalyzed Intramolecular N-S Bond Formation by Oxidative Dehydrogenative Cyclization
Zhen Wang; Yoichiro Kuninobu; Motomu Kanai; Journal of Organic Chemistry 78 (2013) 7337–7342; doi:10.1021/jo401056g

data_4028440
_publ_section_title
;
 Copper-Catalyzed Intramolecular N-S Bond Formation by Oxidative
 Dehydrogenative Cyclization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7337
_journal_page_last               7342
_journal_paper_doi               10.1021/jo401056g
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C13 H9 N O S'
_chemical_formula_sum            'C13 H9 N O S'
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 98.1422(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.86578(13)
_cell_length_b                   14.3542(4)
_cell_length_c                   12.3044(3)
_cell_measurement_reflns_used    7526
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.08
_cell_volume                     1025.57(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1310
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.650
_exptl_crystal_size_min          0.500
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_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                1591
_reflns_number_total             1864
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo401056g_si_003.cif
_cod_data_source_block           20121112-4_Membered_Product
_cod_original_cell_volume        1025.56(4)
_cod_database_code               4028440