Silver-Catalyzed [3 + 3] Dipolar Cycloaddition of Trifluorodiazoethane and Glycine Imines: Access to Highly Functionalized Trifluoromethyl-Substituted Triazines and Pyridines
Chen, Zhen; Ren, Nan; Ma, Xiaoxiao; Nie, Jing; Zhang, Fa-Guang; Ma, Jun-An; ACS Catalysis 9 (2019) 4600–; doi:10.1021/acscatal.9b00846

data_4514686
_publ_section_title
;
 Silver-Catalyzed [3 + 3] Dipolar Cycloaddition of Trifluorodiazoethane
 and Glycine Imines: Access to Highly Functionalized
 Trifluoromethyl-Substituted Triazines and Pyridines
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              4600
_journal_paper_doi               10.1021/acscatal.9b00846
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C12 H11 Br F3 N3 O2'
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_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4700
_cell_measurement_theta_min      3.3420
_cell_volume                     2973.4(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
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_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      293(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         26.37
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.6039
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+5.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
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_reflns_number_gt                3215
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs9b00846_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2020-08-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C24 H22 Br2 F6 N6 O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     732.30
_cod_database_code               4514686