N-tosyl-3-azacyclohexyne. Synthesis and chemistry of a strained cyclic ynamide.
Tlais, Sami F.; Danheiser, Rick L.; Journal of the American Chemical Society 136 (2014) 15489–15492; doi:10.1021/ja509055r

data_4122834
_publ_section_title
;
 N-tosyl-3-azacyclohexyne. Synthesis and chemistry of a strained cyclic
 ynamide.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15489
_journal_page_last               15492
_journal_paper_doi               10.1021/ja509055r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C18 H21 N O3 S'
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_chemical_name_systematic
; 
 ? 
;
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_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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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^)+(0.0437P)^2^+0.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
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_reflns_number_gt                7936
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja509055r_si_002.cif
_cod_data_source_block           11206
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122834.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122834