Building trisubstituted ethylenes from terminal alkenes <i>via</i> debrominative ring-opening trifluoromethylations of geminal dibromocyclopropanes.
Liu, Lidong; Guo, Yawen; Shi, Lin; Wang, Yihan; Lei, Xingyu; Jiao, Peng; Chemical communications (Cambridge, England) 61 (2025) 5170–5173; doi:10.1039/d5cc00479a

data_7134271
_publ_section_title
;
 Building trisubstituted ethylenes from terminal alkenes <i>via</i>
 debrominative ring-opening trifluoromethylations of geminal
 dibromocyclopropanes.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5170
_journal_page_last               5173
_journal_paper_doi               10.1039/d5cc00479a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C14 H10 Br F3'
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_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  XtalLAB
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_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -17
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_exptl_absorpt_coefficient_mu    4.690
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             312
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_refine_diff_density_min         -0.732
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2484
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_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1298P)^2^+0.3876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                2414
_reflns_number_total             2484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00479a2.cif
_cod_data_source_block           20231228b_auto
_cod_depositor_comments
'Adding full bibliography for 7134271--7134273.cif.'
_cod_original_cell_volume        620.90(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7134271
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              50464
_shelx_hkl_checksum              35188