One-Pot Three-Component Synthesis of Enamine-Functionalized 1,2,3-Triazoles via Cu-Catalytic Azide-Alkyne Click (CuAAC) and Cu-Catalyzed Vinyl Nitrene Transfer Sequence.
Zhou, Wei; Zhang, Min; Li, Hanhui; Chen, Wanzhi; Organic letters 19 (2017) 10–13; doi:10.1021/acs.orglett.6b02850

data_1544952
_publ_section_title
;
 One-Pot Three-Component Synthesis of Enamine-Functionalized
 1,2,3-Triazoles via Cu-Catalytic Azide-Alkyne Click (CuAAC) and
 Cu-Catalyzed Vinyl Nitrene Transfer Sequence.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              10
_journal_page_last               13
_journal_paper_doi               10.1021/acs.orglett.6b02850
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C25 H23 N3 O3 S'
_chemical_formula_weight         445.52
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   '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                101.168(5)
_cell_angle_beta                 101.636(6)
_cell_angle_gamma                102.436(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4034(6)
_cell_length_b                   9.8773(7)
_cell_length_c                   14.6579(8)
_cell_measurement_reflns_used    2491
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5585
_cell_measurement_theta_min      3.1822
_cell_volume                     1127.36(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6913
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.9363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.352
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0561P)^2^+0.0042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                2937
_reflns_number_total             3955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b02850_si_003.cif
_cod_data_source_block           161125_zwa1132
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544952.cif.
;
_cod_original_cell_volume        1127.36(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1544952