Direct intramolecular double cross-dehydrogentive-coupling (CDC) cyclization of N-(2-pyridyl)amidines under metal-free conditions
Yi, Fengping; Fu, Chao; Sun, Qihui; Wei, Huazhen; Yu, Genfa; Yi, Weiyin; RSC Advances 9 (2019) 42172–; doi:10.1039/C9RA09265J

data_7239645
_publ_section_title
;
 Direct intramolecular double cross-dehydrogentive-coupling (CDC)
 cyclization of N-(2-pyridyl)amidines under metal-free conditions
;
_journal_issue                   72
_journal_name_full               'RSC Advances'
_journal_page_first              42172
_journal_paper_doi               10.1039/C9RA09265J
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C21 H17 Br2 N3 O2 S'
_chemical_formula_sum            'C21 H17 Br2 N3 O2 S'
_chemical_formula_weight         535.26
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-05 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
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_cell_angle_beta                 83.590(15)
_cell_angle_gamma                74.781(11)
_cell_formula_units_Z            2
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_cell_length_b                   10.3269(14)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        67.679
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_diffrn_reflns_theta_min         3.966
_exptl_absorpt_coefficient_mu    6.200
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6376
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.658
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_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_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^)+(0.0640P)^2^+1.1327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3515
_reflns_number_total             3728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09265j2.cif
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.370
_shelx_estimated_absorpt_t_max   0.370
_shelx_res_checksum              18722