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_4514917
_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            'C15 H16 N2 O2 Se'
_chemical_formula_weight         335.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.121(3)
_cell_angle_beta                 101.686(3)
_cell_angle_gamma                98.661(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7091(2)
_cell_length_b                   11.1223(4)
_cell_length_c                   12.4991(5)
_cell_measurement_reflns_used    8578
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.83
_cell_measurement_theta_min      3.79
_cell_volume                     732.73(5)
_computing_publication_material  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8142
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         72.84
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.497
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.51908
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.13
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2722
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.001296F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                2180
_reflns_number_total             2722
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            co9b00021_si_001.cif
_cod_data_source_block           (I)
_cod_original_formula_sum        'C15 H16 N2 O2 Se1'
_cod_database_code               4514917