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_7243572
_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_formula_sum            'C19 H19 N O8'
_chemical_formula_weight         389.35
_chemical_name_systematic
'Ethyl (2R,3aR,4S,5S)-4-acetyl-2-(4-nitrophenyl)-6-oxohexahydro-2,5-methanobenzo[d][1,3]dioxole-4-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    13187
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.265
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_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    ORTEP
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.116
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_R_factor_gt           0.0584
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+1.2447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3180
_reflns_number_total             4049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05305a2.cif
_cod_data_source_block           O20_003_P2(1)n
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243572
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              78056