A one-pot catalyst/external oxidant/solvent-free cascade approach to pyrimidines via a 1,5-hydride transfer
Deb, Mohit L.; Borpatra, Paran J.; Baruah, Pranjal K.; Green Chemistry 21 (2019) 69–; doi:10.1039/C8GC03507E

data_7231952
_publ_section_title
;
 A one-pot catalyst/external oxidant/solvent-free cascade approach to
 pyrimidines via a 1,5-hydride transfer
;
_journal_issue                   1
_journal_name_full               'Green Chemistry'
_journal_page_first              69
_journal_paper_doi               10.1039/C8GC03507E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C40 H36 N8 O4 S2'
_chemical_formula_weight         756.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_creation_method           SHELXL-97
_audit_update_record
;
2018-06-20 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.211(5)
_cell_angle_beta                 107.686(5)
_cell_angle_gamma                101.151(5)
_cell_formula_units_Z            2
_cell_length_a                   10.651(5)
_cell_length_b                   12.816(5)
_cell_length_c                   14.137(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1745.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34747
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.210
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_refine_diff_density_max         2.196
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.604
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.604
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1044
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3581
_refine_ls_wR_factor_ref         0.3836
_reflns_number_gt                7020
_reflns_number_total             9335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8gc03507e2.cif
_cod_data_source_block           paran_11_0m
_cod_depositor_comments
'Adding full bibliography for 7231952--7231954.cif.'
_cod_database_code               7231952