Furan oxidation by Mn(iii)/Co(ii) catalysts – application to benzofuran synthesis
Wang, Tingshu; Zhang, Miao; Zheng, Yifan; Seong, Junmo; Lah, Myoung Soo; Koo, Sangho; RSC Advances 11 (2021) 31395–31399; doi:10.1039/D1RA05305A

data_7243571
_publ_section_title
;
 Furan oxidation by Mn(iii)/Co(ii) catalysts -- application to benzofuran
 synthesis
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              31395
_journal_page_last               31399
_journal_paper_doi               10.1039/D1RA05305A
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C23 H22 O6'
_chemical_formula_weight         394.42
_chemical_name_systematic
'Ethyl (1R,2S,6S)-1-acetyl-2-hydroxy-6-(2-(naphthalen-2-yl)-2-oxoethyl)-5-oxocyclohex-3-ene-1-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6292(15)
_cell_length_b                   18.955(4)
_cell_length_c                   27.164(5)
_cell_measurement_reflns_used    22857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.595
_cell_measurement_theta_min      2.995
_cell_volume                     3926.8(13)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1575
_diffrn_reflns_av_unetI/netI     0.1973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38414
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 2069 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.9(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         16439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+3.7016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2908
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                8364
_reflns_number_total             16439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05305a2.cif
_cod_data_source_block           O20_006_P21
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1577.62
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3926.7(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C92 H88 O24 (C23 H22 O6)'
_cod_database_code               7243571
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              51006