KBr/K2S2O8-mediated dibromohydration of N-(2-alkynylaryl)acetamide
Qiu, Guanyinsheng; Li, Yuewen; Ma, Lele; Zhou, Hongwei; Organic Chemistry Frontiers 4 (2017) 1069–; doi:10.1039/C6QO00840B

data_1553634
_publ_section_title
;
 KBr/K2S2O8-mediated dibromohydration of N-(2-alkynylaryl)acetamide
;
_journal_issue                   6
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1069
_journal_paper_doi               10.1039/C6QO00840B
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C21 H15 Br2 N O2'
_chemical_formula_weight         473.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-07 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.876(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   16.456(5)
_cell_measurement_reflns_used    3669
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.53
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         25.999
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_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0404
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.8329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
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_reflns_number_total             3554
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           a60311b
_cod_original_cell_volume        1813.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1553634
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.400
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_shelx_res_checksum              9246
_shelx_hkl_checksum              13716