Synthesis of 2,5-diaryloxazoles through rhodium-catalyzed annulation of triazoles and aldehydes
Li, Jian; Zhu, Shang-Rong; Xu, Yue; Lu, Xue-Chen; Wang, Zheng-Bing; Liu, Li; Xu, De-feng; RSC Advances 10 (2020) 24795–24799; doi:10.1039/D0RA03966G

data_7240812
_publ_section_title
;
 Synthesis of 2,5-diaryloxazoles through rhodium-catalyzed annulation of
 triazoles and aldehydes
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              24795
_journal_page_last               24799
_journal_paper_doi               10.1039/D0RA03966G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C18 H11 Br N2 O3'
_chemical_formula_weight         383.20
_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_block_doi                 10.5517/ccdc.csd.cc23t9z7
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.42
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.600
_cell_length_b                   17.754
_cell_length_c                   11.242
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.36
_cell_volume                     1516.422
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2626
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.047
_diffrn_reflns_theta_max         53.047
_diffrn_reflns_theta_min         4.050
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            coloeless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.399
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+1.6695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2433
_reflns_number_total             2626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03966g2.cif
_cod_data_source_block           zhaoyue_LCM_4_Cl_0m_4_a
_cod_depositor_comments          'Adding full bibliography for 7240812.cif.'
_cod_original_cell_volume        1516.5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H11 Br  N2 O3'
_cod_database_code               7240812
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.803
_shelx_res_checksum              80975