Enols as feasible acid components in the Ugi condensation.
Castellano, Teresa G.; Neo, Ana G.; Marcaccini, Stefano; Marcos, Carlos F.; Organic letters 14 (2012) 6218–6221; doi:10.1021/ol302976g

data_1516074
_publ_section_title
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 Enols as feasible acid components in the Ugi condensation.
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_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6218
_journal_page_last               6221
_journal_paper_doi               10.1021/ol302976g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H41 N3 O4'
_chemical_formula_weight         627.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-04-06T12:41:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.471(5)
_cell_angle_beta                 100.682(5)
_cell_angle_gamma                118.295(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3712(10)
_cell_length_b                   12.5383(9)
_cell_length_c                   13.3489(17)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.98
_cell_volume                     1677.5(3)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.1443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20292
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                3835
_reflns_number_total             10153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol302976g_si_002.cif
_cod_data_source_block           tgc6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516074