Palladium-Catalyzed Aminomethylamination and Aromatization of Aminoalkenes with Aminals via C-N Bond Activation.
Li, Lixin; Liu, Peipei; Su, Yijin; Huang, Hanmin; Organic letters 18 (2016) 5736–5739; doi:10.1021/acs.orglett.6b03001

data_1544384
_publ_section_title
;
 Palladium-Catalyzed Aminomethylamination and Aromatization of
 Aminoalkenes with Aminals via C-N Bond Activation.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5736
_journal_page_last               5739
_journal_paper_doi               10.1021/acs.orglett.6b03001
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C18 H17 F3 N2 O2 S'
_chemical_formula_weight         382.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 93.355(3)
_cell_angle_gamma                90.00
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_cell_length_a                   13.134(2)
_cell_length_b                   9.8729(17)
_cell_length_c                   29.105(5)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.72
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_cell_volume                     3767.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20948
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_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.9386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.711
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0900P)^2^+3.1099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                4831
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b03001_si_002.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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544383--1544384.cif.
;
_cod_original_cell_volume        3767.5(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1544384