Synthesis of fused 1,2,4-dithiazines and 1,2,3,5-trithiazepines.
Koyioni, Maria; Manoli, Maria; Koutentis, Panayiotis A.; The Journal of organic chemistry 79 (2014) 9717–9727; doi:10.1021/jo501881y

data_4029990
_publ_section_title
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 Synthesis of fused 1,2,4-dithiazines and 1,2,3,5-trithiazepines.
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_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9717
_journal_page_last               9727
_journal_paper_doi               10.1021/jo501881y
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C11 H17 N5 S2'
_chemical_formula_sum            'C11 H17 N5 S2'
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_cell_length_b                   8.1833(6)
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_cell_measurement_temperature    100(3)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_detector_area_resol_mean 10.4223
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_exptl_absorpt_coefficient_mu    0.375
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_exptl_absorpt_correction_T_min  0.72643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             300
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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^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                1925
_reflns_number_total             2445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501881y_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029989--4029993.cif.
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_cod_original_cell_volume        691.97(10)
_cod_database_code               4029990