Silver/ThioClickFerrophos-catalyzed enantioselective conjugate addition and cycloaddition of glycine imino ester with nitroalkenes.
Imae, Kazumi; Konno, Takashi; Ogata, Kenichi; Fukuzawa, Shin-ichi; Organic letters 14 (2012) 4410–4413; doi:10.1021/ol301916t

data_1508603
_publ_section_title
;
 Silver/ThioClickFerrophos-catalyzed enantioselective conjugate addition
 and cycloaddition of glycine imino ester with nitroalkenes.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4410
_journal_page_last               4413
_journal_paper_doi               10.1021/ol301916t
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C28 H30 N2 O5'
_chemical_formula_sum            'C28 H30 N2 O5'
_chemical_formula_weight         474.56
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.53926(15)
_cell_length_b                   10.9997(2)
_cell_length_c                   27.0467(5)
_cell_measurement_reflns_used    14607
_cell_measurement_temperature    198
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.27
_cell_volume                     2540.48(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      198
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23776
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.863
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1856 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       35(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4504
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.9000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                1940
_reflns_number_total             4504
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol301916t_si_002.cif
_cod_data_source_block           C28H30N2O5
_cod_database_code               1508603