I2-Catalyzed three-component synthesis of 3-selenylated pyrazolo[1,5-a]pyrimidines
Choudhuri, Tathagata; Paul, Suvam; Sikdar, Papiya; Das, Sourav; Sawant, Sanghapal D.; Bagdi, Avik Kumar; New Journal of Chemistry 48 (2024) 9480–9485; doi:10.1039/D3NJ05847F

data_7063183
_publ_section_title
;
 I2-Catalyzed three-component synthesis of 3-selenylated
 pyrazolo[1,5-a]pyrimidines
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9480
_journal_page_last               9485
_journal_paper_doi               10.1039/D3NJ05847F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C26 H21 N3 O Se'
_chemical_formula_weight         470.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.506(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8116(9)
_cell_length_b                   7.3706(4)
_cell_length_c                   20.2225(11)
_cell_measurement_reflns_used    80536
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      2.769
_cell_volume                     2192.7(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  BRUKER
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96369
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.175
_diffrn_reflns_theta_min         2.769
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7684
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3518
_reflns_number_total             4335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05847f2.cif
_cod_data_source_block           tathagata_0m_b
_cod_depositor_comments          'Adding full bibliography for 7063183.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063183
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              27542