Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR.
Madhavachary, Rudrakshula; Zarganes-Tzitzikas, Tryfon; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander; ACS combinatorial science 20 (2018) 192–196; doi:10.1021/acscombsci.7b00145

data_4515836
_publ_section_title
;
 Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via
 Ugi-4CR and Passerini-3CR.
;
_journal_issue                   4
_journal_name_full               'ACS combinatorial science'
_journal_page_first              192
_journal_page_last               196
_journal_paper_doi               10.1021/acscombsci.7b00145
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2 (C25 H28 N5 O6), 2(C2 H6 O S)'
_chemical_formula_sum            'C54 H68 N10 O8 S2'
_chemical_formula_weight         1049.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-02-10T00:17:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.125(4)
_cell_angle_beta                 104.408(4)
_cell_angle_gamma                101.959(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3492(6)
_cell_length_b                   13.7951(7)
_cell_length_c                   15.3909(8)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.742
_cell_measurement_theta_min      4.214
_cell_volume                     2673.8(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1049869
_diffrn_orient_matrix_UB_12      -0.0103221
_diffrn_orient_matrix_UB_13      -0.0199989
_diffrn_orient_matrix_UB_21      -0.0601201
_diffrn_orient_matrix_UB_22      -0.0904864
_diffrn_orient_matrix_UB_23      -0.0682345
_diffrn_orient_matrix_UB_31      -0.0175451
_diffrn_orient_matrix_UB_32      0.0696526
_diffrn_orient_matrix_UB_33      -0.075623
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.831
_diffrn_reflns_theta_min         2.977
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.53658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10109
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.094
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+8.3554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2633
_reflns_Friedel_coverage         0
_reflns_number_gt                7841
_reflns_number_total             10109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            co7b00145_si_001.cif
_cod_data_source_block           new
_cod_database_code               4515836
_shelx_estimated_absorpt_t_min   0.537
_shelx_estimated_absorpt_t_max   0.871