A divergent mechanistic course of Pd(0)-catalyzed aza-Claisen rearrangement and aza-Rautenstrauch-type cyclization of N-allyl ynamides.
Dekorver, Kyle A.; Hsung, Richard P.; Lohse, Andrew G.; Zhang, Yu; Organic letters 12 (2010) 1840–1843; doi:10.1021/ol100446p

data_1502923
_publ_section_title
;
 A divergent mechanistic course of Pd(0)-catalyzed aza-Claisen
 rearrangement and aza-Rautenstrauch-type cyclization of N-allyl ynamides.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1840
_journal_page_last               1843
_journal_paper_doi               10.1021/ol100446p
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18 H17 N O2 S'
_chemical_formula_sum            'C18 H17 N O2 S'
_chemical_formula_weight         311.39
_chemical_name_common            10025a
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 70.922(1)
_cell_angle_gamma                79.740(1)
_cell_formula_units_Z            2
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_cell_length_b                   10.0913(11)
_cell_length_c                   11.0298(12)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      2.27
_cell_volume                     800.39(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.4122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
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_reflns_number_gt                2940
_reflns_number_total             3618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol100446p_si_004.cif
_cod_data_source_block           10025a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-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/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502923