Sustainable protocol for Cu-catalysed A<sup>3</sup>-coupling under solvent-free conditions.
Chaturvedi, Anjali; Sharma, Vishal; Rawal, Ravindra K.; Singh, Manpreet; Singh, Virender; Organic & biomolecular chemistry 23 (2025) 854–863; doi:10.1039/d4ob01728e

data_1573311
_publ_section_title
;
 Sustainable protocol for Cu-catalysed A<sup>3</sup>-coupling under
 solvent-free conditions.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              854
_journal_page_last               863
_journal_paper_doi               10.1039/d4ob01728e
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C29 H20 Cl N'
_chemical_formula_sum            'C29 H20 Cl N'
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_space_group_crystal_system      monoclinic
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_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-2019/1
_audit_update_record
;
2024-09-03 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_theta_max         23.069
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_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             872
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_exptl_crystal_size_mid          0.26
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_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0509
_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^)+(0.1000P)^2^+0.4039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2083
_reflns_number_total             2961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01728e2.cif
_cod_data_source_block           RR_AC_394
_cod_depositor_comments          'Adding full bibliography for 1573311.cif.'
_cod_original_cell_volume        2145.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573311
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.189
_shelx_estimated_absorpt_t_max   0.308
_shelx_res_checksum              38014