Organocatalytic Enantioselective Direct Vinylogous Michael Addition of α,β-Unsaturated γ-Butyrolactam to β-Acyl Acrylates and 1,2-Diacylethylenes.
Chen, Yi-Ru; Das, Utpal; Liu, Meng-Hsien; Lin, Wenwei; The Journal of organic chemistry 80 (2015) 1985–1992; doi:10.1021/jo5027047

data_4030454
_publ_section_title
;
 Organocatalytic Enantioselective Direct Vinylogous Michael Addition of
 \a,\b-Unsaturated \g-Butyrolactam to \b-Acyl Acrylates and
 1,2-Diacylethylenes.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1985
_journal_page_last               1992
_journal_paper_doi               10.1021/jo5027047
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C21 H24 Br N O6'
_chemical_formula_sum            'C21 H24 Br N O6'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                104.678(3)
_cell_angle_beta                 101.109(2)
_cell_angle_gamma                93.165(2)
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_cell_length_a                   8.7911(11)
_cell_length_b                   12.5062(17)
_cell_length_c                   21.034(3)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2181.9(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -25
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_exptl_absorpt_correction_T_max  0.8773
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.74
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_refine_ls_number_reflns         7710
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_refine_ls_R_factor_all          0.0801
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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^)+(0.0831P)^2^+0.6774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
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_reflns_number_gt                5490
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5027047_si_004.cif
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_cod_depositor_comments
'Adding full bibliography for 4030454--4030457.cif.'
_cod_database_code               4030454