Silver-Catalyzed C(sp(2))-H Functionalization/C-O Cyclization Reaction at Room Temperature.
Dai, Jian-Jun; Xu, Wen-Tao; Wu, Ya-Dong; Zhang, Wen-Man; Gong, Ying; He, Xia-Ping; Zhang, Xin-Qing; Xu, Hua-Jian; The Journal of organic chemistry 80 (2015) 911–919; doi:10.1021/jo5024238

data_4030396
_publ_section_title
;
 Silver-Catalyzed C(sp(2))-H Functionalization/C-O Cyclization Reaction at
 Room Temperature.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              911
_journal_page_last               919
_journal_paper_doi               10.1021/jo5024238
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C15 H9 F3 O3'
_chemical_formula_weight         294.22
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    291(2)
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_cell_measurement_theta_min      3.3737
_cell_volume                     2510.4(2)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
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_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8782
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.842
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_diffrn_reflns_theta_min         3.504
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
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_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0559P)^2^+1.9754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3049
_reflns_number_total             4603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5024238_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4030396.cif.'
_cod_database_code               4030396
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.715
_shelxl_version_number           2013-4
_shelx_res_checksum              41719
_shelx_hkl_checksum              9742