Pd/C catalyzed phenoxycarbonylation using N-formylsaccharin as a CO surrogate in propylene carbonate, a sustainable solvent
Gautam, Prashant; Kathe, Prasad; Bhanage, Bhalchandra M.; Green Chem. 19 (2017) 823–; doi:10.1039/C6GC03027K

data_7227222
_publ_section_title
;
 Pd/C catalyzed phenoxycarbonylation using N-formylsaccharin as a CO
 surrogate in propylene carbonate, a sustainable solvent
;
_journal_issue                   3
_journal_name_full               'Green Chem.'
_journal_page_first              823
_journal_paper_doi               10.1039/C6GC03027K
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C14 H9 Br F2 O3'
_chemical_formula_sum            'C14 H9 Br F2 O3'
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_chemical_name_systematic        '5-bromo-2,3-difluorophenyl 4-methoxybenzoate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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;
2016-10-28 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      110(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            COLOURLESS
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_exptl_crystal_description       PLATE
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane'
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_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.4475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3420
_reflns_number_total             3870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6gc03027k2.cif
_cod_data_source_block           S_44
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227222.cif.
;
_cod_database_code               7227222
_shelxl_version_number           2014-3
_shelx_res_checksum              69369