Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask.
Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.; ACS combinatorial science 21 (2019) 456–464; doi:10.1021/acscombsci.9b00021

data_4514916
_publ_section_title
;
 Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with
 Arylboronic Acids in an Open Flask.
;
_journal_issue                   6
_journal_name_full               'ACS combinatorial science'
_journal_page_first              456
_journal_page_last               464
_journal_paper_doi               10.1021/acscombsci.9b00021
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C26 H24 N2 O3 Se'
_chemical_formula_weight         491.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.737(2)
_cell_angle_beta                 102.286(2)
_cell_angle_gamma                100.664(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6852(2)
_cell_length_b                   10.0944(2)
_cell_length_c                   15.8894(3)
_cell_measurement_reflns_used    12262
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.70
_cell_measurement_theta_min      4.63
_cell_volume                     1139.46(5)
_computing_publication_material  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'STOE STADI VARI PILATUS 100K'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13088
_diffrn_reflns_theta_full        72.30
_diffrn_reflns_theta_max         72.89
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.43191
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       744(251)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.11
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3272
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0068
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.002025F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                3272
_reflns_number_total             4304
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            co9b00021_si_002.cif
_cod_data_source_block           (I)
_cod_original_formula_sum        'C26 H24 N2 O3 Se1'
_cod_database_code               4514916