Structural Conformers of (1,3-Dithiol-2-ylidene)ethanethioamides: The Balance between Thioamide Rotation and Preservation of Classical Sulfur-Sulfur Hypervalent Bonds.
Fuertes, Pedro; García-Valverde, María; Pascual, Ricardo; Rodríguez, Teresa; Rojo, Josefa; García-Calvo, José; Calvo, Patricia; Cuevas, José V; García-Herbosa, Gabriel; Torroba, Tomás; The Journal of organic chemistry 80 (2014) 30–; doi:10.1021/jo501473z

data_4030377
_publ_section_title
;
 Structural Conformers of (1,3-Dithiol-2-ylidene)ethanethioamides: The
 Balance between Thioamide Rotation and Preservation of Classical
 Sulfur-Sulfur Hypervalent Bonds.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              30
_journal_paper_doi               10.1021/jo501473z
_journal_volume                  80
_journal_year                    2014
_chemical_formula_moiety         'C28 H33 N3 O6 S3'
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_cell_length_b                   14.3803(18)
_cell_length_c                   37.907(5)
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_cell_measurement_theta_max      18.04
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_coefficient_mu    0.291
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            purple
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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^)+(0.1241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            jo501473z_si_002.cif
_cod_data_source_block           datosm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4030376--4030377.cif.
;
_cod_original_cell_volume        9046.8(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4030377