Substituent-controlled selective synthesis of N-acyl 2-aminothiazoles by intramolecular Zwitterion-mediated C-N bond cleavage.
Wang, Yang; Zhao, Fei; Chi, Yue; Zhang, Wen-Xiong; Xi, Zhenfeng; The Journal of organic chemistry 79 (2014) 11146–11154; doi:10.1021/jo502123k

data_4030175
_publ_section_title
;
 Substituent-controlled selective synthesis of N-acyl 2-aminothiazoles by
 intramolecular Zwitterion-mediated C-N bond cleavage.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11146
_journal_page_last               11154
_journal_paper_doi               10.1021/jo502123k
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C19 H15 F3 N2 O S'
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_cell_angle_beta                 99.77(3)
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_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
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_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)
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_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
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_diffrn_detector_area_resol_mean 10.00
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_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.9560
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
                                  HIGASHI, T. (1995). Abscor-Empirical 
                                  Absorption Correction based on Fourier 
                                  Series Approximation. 
                                  Rigaku Corporation,Tokyo,Japan. 
;
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         3982
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_refine_ls_R_factor_all          0.0957
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_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1832
_reflns_number_total             3982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502123k_si_001.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030175.cif.
;
_cod_original_cell_volume        3476.3(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4030175