Asymmetric Mannich synthesis of α-amino esters by anion-binding catalysis.
Wasa, Masayuki; Liu, Richard Y.; Roche, Stéphane P; Jacobsen, Eric N.; Journal of the American Chemical Society 136 (2014) 12872–12875; doi:10.1021/ja5075163

data_4122595
_publ_section_title
;
 Asymmetric Mannich synthesis of \a-amino esters by anion-binding
 catalysis.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12872
_journal_page_last               12875
_journal_paper_doi               10.1021/ja5075163
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C34 H31 N O7'
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_space_group_name_Hall           'P 2yb'
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_symmetry_space_group_name_Hall  'P 2yb'
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_cell_measurement_theta_min      3.69
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_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector  
;
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_limit_k_min       -54
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_diffrn_reflns_limit_l_min       -14
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_exptl_absorpt_coefficient_mu    0.756
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_exptl_absorpt_correction_T_min  0.8334
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         9238
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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^)+(0.0339P)^2^+0.6470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                9005
_reflns_number_total             9238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5075163_si_001.cif
_cod_data_source_block           mw345c-PhOBzh
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4122595.cif.
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4122595
_refine_ls_abs_structure_hooft   -0.09(6)