Engaging 1,7-diynes in a photocatalytic Kharasch-type addition/1,5-(S<sub>N</sub>'')-substitution cascade toward β-gem-dihalovinyl carbonyls.
Wu, Dan; Hao, Wen-Juan; Rao, Qian; Lu, Yi; Tu, Shu-Jiang; Jiang, Bo; Chemical communications (Cambridge, England) 57 (2021) 1911–1914; doi:10.1039/d0cc07880h

data_7127798
_publ_section_title
;
 Engaging 1,7-diynes in a photocatalytic Kharasch-type
 addition/1,5-(S<sub>N</sub>'')-substitution cascade toward
 \b-gem-dihalovinyl carbonyls.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1911
_journal_page_last               1914
_journal_paper_doi               10.1039/d0cc07880h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C22 H17 Br Cl F2 I O3'
_chemical_formula_weight         609.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.895(2)
_cell_angle_beta                 92.6680(10)
_cell_angle_gamma                107.318(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0114(8)
_cell_length_b                   10.0086(9)
_cell_length_c                   12.9721(11)
_cell_measurement_reflns_used    2291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.074
_cell_measurement_theta_min      3.506
_cell_volume                     1094.37(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5588
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_T_max  0.4451
_exptl_absorpt_correction_T_min  0.0080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                2707
_reflns_number_total             3794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc07880h2.cif
_cod_data_source_block           191231b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127797--7127798.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7127798