Trifluoromethylarylation of alkenes using anilines.
Corral Suarez, Carlos; Colomer, Ignacio; Chemical science 14 (2023) 12083–12090; doi:10.1039/d3sc03868h

data_1570202
_publ_section_title
;
 Trifluoromethylarylation of alkenes using anilines.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12083
_journal_page_last               12090
_journal_paper_doi               10.1039/d3sc03868h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C35 H34 F3 N3 O8 S'
_chemical_formula_weight         713.71
_chemical_name_common            CCS-1-407_250K
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.336(14)
_cell_angle_beta                 88.961(14)
_cell_angle_gamma                85.079(15)
_cell_formula_units_Z            2
_cell_length_a                   5.9290(19)
_cell_length_b                   13.676(4)
_cell_length_c                   20.842(6)
_cell_measurement_reflns_used    6862
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      21.1986
_cell_measurement_theta_min      2.9383
_cell_volume                     1680.2(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50261
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0716P)^2^+0.6321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4077
_reflns_number_total             6138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03868h2.cif
_cod_data_source_block           03673
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570202.cif.
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_cod_database_code               1570202
_shelx_res_checksum              26781