Expedient, regioselective C-H chalcogenation of 3,4-dihydro-1,4-benzoxazines using a palladium-copper catalyst.
Lalji, Ram Sunil Kumar; Monika, ?; Gupta, Mohit; Kumar, Sandeep; Butcher, Ray J.; Singh, Brajendra Kumar; Organic & biomolecular chemistry 22 (2024) 5809–5815; doi:10.1039/d4ob00524d

data_7160005
_publ_section_title
;
 Expedient, regioselective C-H chalcogenation of
 3,4-dihydro-1,4-benzoxazines using a palladium-copper catalyst.
;
_journal_issue                   28
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5809
_journal_page_last               5815
_journal_paper_doi               10.1039/d4ob00524d
_journal_volume                  22
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H13 Br N4 O3 Se'
_chemical_formula_sum            'C18 H13 Br N4 O3 Se'
_chemical_formula_weight         492.19
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_space_group_name_Hall           'P 2ac 2ab'
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_audit_update_record
;
2023-10-08 deposited with the CCDC.	2024-03-31 downloaded from the CCDC.
;
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'XtaLAB Synergy, Single source at home/near, HyP'
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         30.832
_diffrn_reflns_theta_min         3.389
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4337
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_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0925P)^2^+14.7041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1869
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.705
_reflns_number_gt                3813
_reflns_number_total             4337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob00524d2.cif
_cod_data_source_block           5h
_cod_depositor_comments          'Adding full bibliography for 7160005.cif.'
_cod_database_code               7160005
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              92064
_shelx_hkl_checksum              2152