Azabicyclic amino acids by stereoselective dearomatizing cyclization of the enolates of N-nicotinoyl glycine derivatives.
Arnott, Gareth; Clayden, Jonathan; Hamilton, Stuart D.; Organic letters 8 (2006) 5325–5328; doi:10.1021/ol062126s

data_1506264
_publ_contact_author
;
    Madeleine Helliwell 
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_publ_section_title
;
 Azabicyclic amino acids by stereoselective dearomatizing cyclization of
 the enolates of N-nicotinoyl glycine derivatives.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5325
_journal_page_last               5328
_journal_paper_doi               10.1021/ol062126s
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_sum            'C23 H26 Cl3 F3 N2 O6 S'
_chemical_formula_weight         621.87
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_measurement_reflns_used    9672
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_cell_measurement_theta_min      2.51
_cell_volume                     2774.6(2)
_computing_cell_refinement       'Bruker SMART'
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_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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            15978
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_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.8003
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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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^)+(0.0447P)^2^+0.4864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                5365
_reflns_number_total             5587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062126ssi20060829_090842.cif
_cod_data_source_block           z:\s2359\work\s2359abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1506264