Regioselective alkenylation of masked carboxylic acid derivatives of coumarins with acrylates via oxidative C(sp2)–C(sp2) cross-coupling
Chaitanya, Kalakonda Raga; Ambala, Srinivas; Kodiripaka, Bheeshma Geetanjali; Babu, Bathini Nagendra; New Journal of Chemistry 48 (2024) 19742–19745; doi:10.1039/D4NJ04014G

data_7063539
_publ_section_title
;
 Regioselective alkenylation of masked carboxylic acid derivatives of
 coumarins with acrylates via oxidative C(sp2)--C(sp2) cross-coupling
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19742
_journal_page_last               19745
_journal_paper_doi               10.1039/D4NJ04014G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C21 H17 N O6 S'
_chemical_formula_sum            'C21 H17 N O6 S'
_chemical_formula_weight         411.42
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-05 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.592
_cell_volume                     1915.2(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0550
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_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         1.214
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.427
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0547P)^2^+1.4649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2995
_reflns_number_total             4392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04014g2.cif
_cod_data_source_block           KB844_0m
_cod_depositor_comments          'Adding full bibliography for 7063539.cif.'
_cod_original_cell_volume        1915.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063539
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              29292
_shelx_hkl_checksum              6436