Cu-Catalyzed switchable synthesis of functionalized pyridines and pyrroles.
Ling, Zheng; Xie, Fang; Gridnev, Ilya D.; Terada, Masahiro; Zhang, Wanbin; Chemical communications (Cambridge, England) 54 (2018) 9446–9449; doi:10.1039/c8cc05307c

data_7122070
_publ_section_title
;
 Cu-Catalyzed switchable synthesis of functionalized pyridines and
 pyrroles.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9446
_journal_page_last               9449
_journal_paper_doi               10.1039/c8cc05307c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C19 H14 N O4 S, C19 H15 N O4 S'
_chemical_formula_sum            'C38 H29 N2 O8 S2'
_chemical_formula_weight         705.75
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-08-21 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3964(5)
_cell_length_b                   24.3356(7)
_cell_length_c                   8.2487(2)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      2.70
_cell_volume                     3281.40(16)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            38518
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.313
_diffrn_reflns_theta_min         3.257
_exptl_absorpt_coefficient_mu    1.969
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.650
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0378
_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^)+(0.1302P)^2^+5.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5378
_reflns_number_total             5984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05307c2.cif
_cod_data_source_block           t_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7122069--7122070.cif.'
_cod_database_code               7122070
_shelx_estimated_absorpt_t_min   0.325
_shelx_estimated_absorpt_t_max   0.713
_shelxl_version_number           2014-3
_shelx_res_checksum              3274