Organocatalytic Enantioselective Michael-Michael-Henry Reaction Cascade. An Entry to Highly Functionalized Hajos-Parrish-Type Ketones with Five to Six Contiguous Stereogenic Centers and Two Quaternary Carbons.
Raja, Arun; Hong, Bor-Cherng; Liao, Ju-Hsiou; Lee, Gene-Hsiang; Organic letters 18 (2016) 1760–1763; doi:10.1021/acs.orglett.6b00459

data_1555510
_publ_section_title
;
 Organocatalytic Enantioselective Michael-Michael-Henry Reaction Cascade.
 An Entry to Highly Functionalized Hajos-Parrish-Type Ketones with Five to
 Six Contiguous Stereogenic Centers and Two Quaternary Carbons.
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_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1760
_journal_page_last               1763
_journal_paper_doi               10.1021/acs.orglett.6b00459
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H23 N O5'
_chemical_formula_sum            'C23 H23 N O5'
_chemical_formula_weight         393.42
_space_group_IT_number           14
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_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                90.00
_cell_angle_beta                 97.222(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5186(17)
_cell_length_b                   6.7973(7)
_cell_length_c                   17.4934(18)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.529
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_cell_volume                     1948.6(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.095
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_exptl_absorpt_correction_T_min  0.9735
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     267
_refine_ls_number_reflns         3629
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_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+1.4870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                3294
_reflns_number_total             3629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b00459_si_004.cif
_cod_data_source_block           ar04
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1555510