Diethyl phosphite-mediated switchable synthesis of bis(imidazoheterocycles) derived disulfanes and sulfanes using imidazoheterocycles and octasulfur
Reddy, Raju Jannapu; Shankar, Angothu; Kumar, Jangam Jagadesh; Sharadha, Nunavath; Krishna, Gamidi Rama; New Journal of Chemistry 46 (2022) 4784–4791; doi:10.1039/D1NJ05226H

data_7061273
_publ_section_title
;
 Diethyl phosphite-mediated switchable synthesis of
 bis(imidazoheterocycles) derived disulfanes and sulfanes using
 imidazoheterocycles and octasulfur
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4784
_journal_page_last               4791
_journal_paper_doi               10.1039/D1NJ05226H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C26 H18 N4 S'
_chemical_formula_sum            'C26 H18 N4 S'
_chemical_formula_weight         418.50
_chemical_melting_point          253(2)
_chemical_name_systematic        Bis[2-phenylimidazo[1,2-a]pyridin-3-yl]sulfane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   12.5210(14)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.22
_cell_volume                     2031.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\ f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Plate
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_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -0.697
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_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'
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.7427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4142
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7061272--7061273.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061273
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1037