Syntheses of Imidazo-, Oxa-, and Thiazepine Ring Systems via Ring-Opening of Aziridines/Cu-Catalyzed C-N/C-C Bond Formation.
Ghorai, Manas K.; Sahoo, Ashis Kumar; Bhattacharyya, Aditya; The Journal of organic chemistry 79 (2014) 6468–6479; doi:10.1021/jo500888j

data_4029665
_publ_section_title
;
 Syntheses of Imidazo-, Oxa-, and Thiazepine Ring Systems via Ring-Opening
 of Aziridines/Cu-Catalyzed C-N/C-C Bond Formation.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6468
_journal_page_last               6479
_journal_paper_doi               10.1021/jo500888j
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C29 H26 N2 O2 S'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1
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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^)+(0.0417P)^2^+0.7551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3541
_reflns_number_total             4322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500888j_si_001.cif
_cod_data_source_block           Compound-9a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029664--4029665.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4029665