Balancing Conjugational Stabilization and Torsional Strain. The Solid-State Structure of a 2-Thioalkyl-Substituted Pyridine <i>N</i>-Oxide
Hartung, J.; Svoboda, I.; Fuess, H.; Acta Crystallographica Section C 52 (1996) 2841–2844; doi:10.1107/S0108270196007019

data_2005635
_publ_section_title
;
 Balancing Conjugational Stabilization and Torsional Strain. The
 Solid-State Structure of a 2-Thioalkyl-Substituted Pyridine
 <i>N</i>-Oxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2841
_journal_page_last               2844
_journal_paper_doi               10.1107/S0108270196007019
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H17 N O S'
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_chemical_melting_point          380.6(5)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           SHELXL
_cell_angle_alpha                84.550(10)
_cell_angle_beta                 82.820(10)
_cell_angle_gamma                81.910(10)
_cell_formula_units_Z            2
_cell_length_a                   5.8303(7)
_cell_length_b                   8.0390(10)
_cell_length_c                   16.026(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      12.03
_cell_measurement_theta_min      2.57
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_computing_cell_refinement       'Diffractometer Control Software'
_computing_data_collection
'Diffractometer Control Software (Enraf-Nonius, 1993)'
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_computing_molecular_graphics    'Xtal (Hall, Flack & Stewart, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_limit_l_min       -17
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'empirical, \y-scans (North, Phillips & Mathews, 1968)'
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_refine_ls_shift/esd_mean        0.000
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'w = 1/[\s^2^(Fo^2^) + (0.0602P)^2^ + 0.3106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_observed_criterion       >2sigma(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '107-108\%C' was changed to
'380.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0602P)^2^ + 0.3106P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0602P)^2^ +
0.3106P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        735.5(2)
_cod_database_code               2005635