Catalytic, enantioselective sulfenylation of ketone-derived enoxysilanes.
Denmark, Scott E.; Rossi, Sergio; Webster, Matthew P.; Wang, Hao; Journal of the American Chemical Society 136 (2014) 13016–13028; doi:10.1021/ja506133z

data_4122568
_publ_contact_author
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Catalytic, enantioselective sulfenylation of ketone-derived enoxysilanes.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13016
_journal_page_last               13028
_journal_paper_doi               10.1021/ja506133z
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration ad
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; 
? 
;
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_cell_length_b                   8.180(2)
_cell_length_c                   31.776(9)
_cell_measurement_reflns_used    4571
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_cell_measurement_theta_max      24.04
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_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
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_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2008/2, TWINABS V2008/2 
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;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
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_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      177(2)
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_exptl_crystal_colour            colourless
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; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 1 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.359
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_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack (1983),  1401 Friedels'
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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^)+(0.0343P)^2^+0.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2927
_reflns_number_total             3409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506133z_si_002.cif
_cod_data_source_block           cm86bas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 4122568.cif.
;
_cod_original_cell_volume        1663.0(8)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4122568
_refine_ls_abs_structure_hooft   0.03(3)