Cinchona Alkaloid Squaramide/AgOAc Cooperatively Catalyzed Diastereo- and Enantioselective Mannich/Cyclization Cascade Reaction of Isocyanoacetates and Cyclic Trifluoromethyl Ketimines.
Zhao, Mei-Xin; Bi, Hong-Lei; Jiang, Rong-Hui; Xu, Xu-Wei; Shi, Min; Organic letters 16 (2014) 4566–; doi:10.1021/ol502123z

data_1517420
_publ_section_title
;
 Cinchona Alkaloid Squaramide/AgOAc Cooperatively Catalyzed Diastereo- and
 Enantioselective Mannich/Cyclization Cascade Reaction of Isocyanoacetates
 and Cyclic Trifluoromethyl Ketimines.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4566
_journal_paper_doi               10.1021/ol502123z
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration ad
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_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7054(3)
_cell_length_b                   15.5955(5)
_cell_length_c                   38.4153(12)
_cell_measurement_temperature    173(2)
_cell_volume                     5215.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -45
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_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.396
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(6)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
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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^)+(0.0156P)^2^+2.2163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                7321
_reflns_number_total             9212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol502123z_si_002.cif
_cod_data_source_block           z
_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 1517420.cif.
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1517420