Copper(ii)-catalyzed tandem cyclization for the synthesis of benzo[d][1,3]thiazin-2-yl phosphonates involving C‒P and C‒S bond formation
Liu, Yang; Yao, Shijie; Wang, Chaoli; Zhang, Yahui; Hao, Wenyan; RSC Advances 10 (2020) 32211–32215; doi:10.1039/D0RA06671K

data_7241168
_publ_section_title
;
 Copper(ii)-catalyzed tandem cyclization for the synthesis of
 benzo[d][1,3]thiazin-2-yl phosphonates involving C--P and C--S bond
 formation
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              32211
_journal_page_last               32215
_journal_paper_doi               10.1039/D0RA06671K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C27 H19 Br N O P S'
_chemical_formula_weight         516.37
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                82.935(6)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.373
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.347
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.2270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3481
_reflns_number_total             4705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06671k2.cif
_cod_data_source_block           L
_cod_depositor_comments          'Adding full bibliography for 7241168.cif.'
_cod_database_code               7241168
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.695
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              42657