Asymmetric Michael addition of α-fluoro-α-nitro esters to nitroolefins: towards synthesis of α-fluoro-α-substituted amino acids.
Kwiatkowski, Jacek; Lu, Yixin; Organic & biomolecular chemistry 13 (2015) 2350–2359; doi:10.1039/c4ob02486a

data_7154278
_publ_section_title
;
 Asymmetric Michael addition of \a-fluoro-\a-nitro esters to nitroolefins:
 towards synthesis of \a-fluoro-\a-substituted amino acids.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2350
_journal_page_last               2359
_journal_paper_doi               10.1039/c4ob02486a
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C12 H13 F N2 O6'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2013-12-07 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       Rod
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1061 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0253
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.2407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2607
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob02486a2.cif
_cod_data_source_block           D610
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

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 

 Adding full bibliography for 7154278.cif.
;
_cod_original_cell_volume        1344.3(3)
_cod_database_code               7154278
_shelx_estimated_absorpt_t_min   0.745
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_shelx_res_checksum              35707