Molecular basis for the stability relationships between homochiral and racemic crystals of tazofelone: a spectroscopic, crystallographic, and thermodynamic investigation
Reutzel-Edens, Susan M.; Russell, Victoria A.; Yu, Lian; Journal of the Chemical Society, Perkin Transactions 2  (2000) 913–; doi:10.1039/a909259e

data_7213220
_publ_contact_author
; 
Gregory A. Stephenson 
Eli Lilly and Company 
Lilly Corporate Center DC3811 
Indianapolis, Indiana  46285 
USA 
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_publ_section_title
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 Molecular basis for the stability relationships between homochiral and
 racemic crystals of tazofelone: a spectroscopic, crystallographic, and
 thermodynamic investigation
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_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              913
_journal_paper_doi               10.1039/a909259e
_journal_year                    2000
_chemical_formula_sum            'C18 H27 N O2 S'
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_audit_update_record
; 
? 
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_computing_cell_refinement       'SAINT (Siemens, 1994)'
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_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
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_computing_structure_solution    'SHELXTL (Siemens, 1994)'
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_diffrn_measurement_method       '\w scans'
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_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1392
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00017(12)
_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_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+1.9481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+1.9481P] 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^)+(0.1164P)^2^+1.9481P] 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        3664.5(18)
_cod_database_code               7213220
_refine_ls_special_details
; 
??Methyl H atom positions, R-CH~3~, were optimized by rotation about R-C 
bonds with idealized C-H, R--H and H--H distances.  Remaining H atoms 
were included as fixed idealized contributors.  H atom U's were assigned 
as 1.2 times Ueq of adjacent non-H atoms. 
;