Radical Modulated Regioselective Difunctionalization of Vinyl Enynes: Tunable Access to Naphthalen-1(2H)-ones and Allenic Alcohols
Xie, Xiao-Yu; Xu, Yun-Fang; Li, Yang; Wang, Xiao-Dong; Zhu, Jie; Wu, Lei; Chemical Communications  (2022) –; doi:10.1039/D1CC06994B

data_7129640
_publ_section_title
;
 Radical Modulated Regioselective Difunctionalization of Vinyl Enynes:
 Tunable Access to Naphthalen-1(2H)-ones and Allenic Alcohols
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06994B
_journal_year                    2022
_chemical_formula_moiety         'C36 H26 Br O2 P'
_chemical_formula_sum            'C36 H26 Br O2 P'
_chemical_formula_weight         601.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-28 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   9.6242(19)
_cell_length_c                   29.836(12)
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_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      2.670
_cell_volume                     5681(3)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         2.670
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0491P)^2^+4.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5007
_reflns_number_total             6418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06994b2.cif
_cod_data_source_block           T
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7129640
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              39871
_shelx_hkl_checksum              53919