Transition-metal-free four-component reaction of nitriles and disulfides/diselenides.
Wang, Hui-Hui; Zhu, Yang-Yun; Chen, Chuan-Li; Huang, Xiao-Bo; Liu, Miao-Chang; Zhou, Yun-Bing; Wu, Hua-Yue; Chemical communications (Cambridge, England) 60 (2024) 862–865; doi:10.1039/d3cc05416k

data_7132502
_publ_section_title
;
 Transition-metal-free four-component reaction of nitriles and
 disulfides/diselenides.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              862
_journal_page_last               865
_journal_paper_doi               10.1039/d3cc05416k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C12 H13 N3 Se'
_chemical_formula_weight         278.21
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2023-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.228(7)
_cell_angle_beta                 113.956(7)
_cell_angle_gamma                91.965(7)
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_cell_length_b                   11.029(2)
_cell_length_c                   12.285(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.504
_cell_measurement_theta_min      4.445
_cell_volume                     1210.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.731
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.287
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.4420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3735
_reflns_number_total             4740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05416k2.cif
_cod_data_source_block           mo_dd22001_0m
_cod_depositor_comments          'Adding full bibliography for 7132502.cif.'
_cod_original_cell_volume        1210.3(5)
_cod_database_code               7132502
_shelx_estimated_absorpt_t_min   0.639
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-4
_shelx_res_checksum              21815
_shelx_hkl_checksum              26680