Metal-free site-selective functionalization with cyclic diaryl λ<sup>3</sup>-chloranes: suppression of benzyne formation for ligand-coupling reactions.
Patra, Koushik; Dey, Manas Pratim; Baidya, Mahiuddin; Chemical science 15 (2024) 16605–16611; doi:10.1039/d4sc04108a

data_1572593
_publ_section_title
;
 Metal-free site-selective functionalization with cyclic diaryl
 &#x3bb;<sup>3</sup>-chloranes: suppression of benzyne formation for
 ligand-coupling reactions.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16605
_journal_page_last               16611
_journal_paper_doi               10.1039/d4sc04108a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C20 H18 Cl N'
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_space_group_name_Hall           '-C 2yc'
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_audit_block_doi                 10.5517/ccdc.csd.cc2k0zsc
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-05-10 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0243
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.734
_exptl_absorpt_coefficient_mu    0.233
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       Block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0024(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'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0539P)^2^+3.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2269
_reflns_number_total             2841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04108a2.cif
_cod_data_source_block           1830
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572592--1572593.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572593
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              65106
_shelx_hkl_checksum              5981